5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid

HCID 175275

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 93964-61-5
Standard SMILES: CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2ccc(N(C)C)cc2Cl)C=C(C(=O)O)C1=O
InChIKey: AAMZDEGBAPMQAP-UHFFFAOYSA-N
Molecular formula: C25H22ClNO6
Average molar mass: 467.9 g/mol
Monoisotopic mass: 467.1135651

Names & identifiers

Preferred name: 5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid
IUPAC: 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid

Names & synonyms

AAMZDEGBAPMQAP-UHFFFAOYSA-NDTXSID001102902NS000919085-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid

Database identifiers

CAS: 93964-61-5
PubChem CID: 175275
DTXSID: DTXSID001102902

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 115 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 920

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…