Basic information
- CAS
55811-23-9- Standard SMILES
O=C(O)c1cc(N=C2C=CC(=C(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)O)c4)cc3)C=C2)ccc1Cl- InChIKey
JPOAXWSMFOLMQH-UHFFFAOYSA-N- Molecular formula
- C33H22Cl2N2O4
- Average molar mass
- 581.4 g/mol
- Monoisotopic mass
- 580.0956626
Names & identifiers
- Preferred name
- 5-[[4-[[4-[(3-Carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chlorobenzoic acid
- IUPAC
- 5-[4-[[4-(3-carboxy-4-chlorophenyl)iminocyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]-2-chlorobenzoic acid
- English name
- 5-[[4-[[4-[(3-carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chlorobenzoic acid
- Molecular formula
- C33H22Cl2N2O4
- Molecular weight
- 581.45
Names & synonyms
55811-23-9NSC1179075-[[4-[[4-[(3-carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chlorobenzoic acidNSC-1179075-((4-((4-((3-Carboxy-4-chlorophenyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)amino)-2-chlorobenzoic acidEINECS 259-831-4NSC 117907JVV3H8TRM7SCHEMBL14950567JPOAXWSMFOLMQH-UHFFFAOYSA-NDTXSID701104561NCI-0117907a
Show more names
ST005717NS000535555-[[4-[[4-(3-Carboxy-4-chlorophenyl)imino-1-cyclohexa-2,5-dienylidene]phenylmethyl]phenyl]amino]-2-chlorobenzoic acid5-[4-[[4-(3-carboxy-4-chloro-phenyl)iminocyclohexa-2,5-dien-1-ylidene]-phenyl-methyl]anilino]-2-chloro-benzoic acid5-{[4-({4-[(3-carboxy-4-chlorophenyl)azamethylene]cyclohexa-2,5-dienylidene}ph enylmethyl)phenyl]amino}-2-chlorobenzoic acidBenzoic acid, 5-[[(1Z,4Z)-4-[[4-[(3-carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chloro-Benzoic acid, 5-[[4-[[4-[(3-carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chloro-
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Boiling point
- 786.533 · 786.533±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.329 · 1.329±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.152 · 2.152±0.25(predicted)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
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Compound notes
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