4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid

C27H19NO5 — CID 137213127

IUPAC4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(/N=C/c3ccccc3O)c2)cc1
InChIInChI=1S/C27H19NO5/c29-25-4-2-1-3-22(25)16-28-24-15-21(17-5-9-19(10-6-17)26(30)31)13-14-23(24)18-7-11-20(12-8-18)27(32)33/h1-16,29H,(H,30,31)(H,32,33)/b28-16+
InChIKeyPIVWXXFQWPFZQW-LQKURTRISA-N
MW437.45 g/mol
LogP5.87
Rot. Bonds6

About 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid

4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid (PubChem CID 137213127) has the molecular formula C27H19NO5 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid
PubChem CID137213127
Molecular FormulaC27H19NO5
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(/N=C/c3ccccc3O)c2)cc1
InChIInChI=1S/C27H19NO5/c29-25-4-2-1-3-22(25)16-28-24-15-21(17-5-9-19(10-6-17)26(30)31)13-14-23(24)18-7-11-20(12-8-18)27(32)33/h1-16,29H,(H,30,31)(H,32,33)/b28-16+
InChIKeyPIVWXXFQWPFZQW-LQKURTRISA-N
XLogP5.87
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid
CID 170899519
[3,4-bis[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 135968952
2-[(2-hydroxyphenyl)methylideneamino]-6-phenylphenol
CID 136888505
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
CID 142640106
4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid
CID 136845825
2-[[4-[4-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]phenyl]phenyl]iminomethyl]phenol
CID 3900677
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
N-[(2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 827697
chromium;bis(2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol);hydrate
CID 139236258
zinc 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534569
copper 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534570

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid (CID 137213127) is 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(/N=C/c3ccccc3O)c2)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid?
The InChIKey is PIVWXXFQWPFZQW-LQKURTRISA-N. The full InChI is InChI=1S/C27H19NO5/c29-25-4-2-1-3-22(25)16-28-24-15-21(17-5-9-19(10-6-17)26(30)31)13-14-23(24)18-7-11-20(12-8-18)27(32)33/h1-16,29H,(H,30,31)(H,32,33)/b28-16+.
What are the key properties of 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid?
4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid has a molecular weight of 437.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid is sourced from PubChem (CID 137213127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).