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4-((3-((2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethoxy)carbonyl)-2-hydroxynaphthalen-1-yl)methyl)-3-hydroxynaphthalene-2-carboxylic acid

HCID 22287
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Basic information

CAS
5978-92-7
Standard SMILES
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)OCCOCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc3ccccc23)c1O
InChIKey
YENRTVJWRCAGEM-UHFFFAOYSA-N
Molecular formula
C44H41ClN2O7
Average molar mass
745.3 g/mol
Monoisotopic mass
744.2602293

Names & identifiers

Preferred name
4-((3-((2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethoxy)carbonyl)-2-hydroxynaphthalen-1-yl)methyl)-3-hydroxynaphthalene-2-carboxylic acid
IUPAC
4-[[3-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxycarbonyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
English name
Hydroxyzine pamoate (ester)
Molecular formula
C44H41ClN2O7
Molecular weight
745.26

Names & synonyms

5978-92-7DTXSID709751954-[(3-{[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethoxy]carbonyl}-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid4-((3-((2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethoxy)carbonyl)-2-hydroxynaphthalen-1-yl)methyl)-3-hydroxynaphthalene-2-carboxylic acidRefChem:1069643DTXCID501402604Hydroxyzine pamoate (ester)4-[[3-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxycarbonyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-, ester with 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)-ethoxy)ethanolHydroxyzine Pamoate (500 mg)4-[[3-[2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethoxycarbonyl]-2-hydroxy-1-naphthalenyl]methyl]-3-hydroxy-2-naphthalenecarboxylic acid2-Naphthalenecarboxylic acid, 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-, 2-[2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethyl] ester

Database identifiers

CAS
5978-92-7
PubChem CID
22287
DTXSID
DTXSID70975195
Nikkaji
J34.620I

Properties

Computed structural properties

XLogP
7.4
Topological polar surface area
120 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
14
Heavy atoms
54
Formal charge
0
Complexity
1,190

Physicochemical properties

Boiling point
843.8 · 843.8±65.0 °C(Predicted)
Density
1.0629 · 1.0629 (rough estimate)
refractive index
1.6 · 1.6000 (estimate)
pka
2.98 · 2.98±0.30(Predicted)

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