4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid

C34H32N2O6 — CID 136845825

IUPAC4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid
SMILESCC(C)(/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O)C(C)(C)/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C34H32N2O6/c1-33(2,35-19-27-17-25(13-15-29(27)37)21-5-9-23(10-6-21)31(39)40)34(3,4)36-20-28-18-26(14-16-30(28)38)22-7-11-24(12-8-22)32(41)42/h5-20,37-38H,1-4H3,(H,39,40)(H,41,42)/b35-19+,36-20+
InChIKeyRXEOFYOEWPRNQO-CQFWSYKGSA-N
MW564.64 g/mol
LogP6.92
Rot. Bonds9

About 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid

4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid (PubChem CID 136845825) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid
PubChem CID136845825
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid
SMILESCC(C)(/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O)C(C)(C)/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C34H32N2O6/c1-33(2,35-19-27-17-25(13-15-29(27)37)21-5-9-23(10-6-21)31(39)40)34(3,4)36-20-28-18-26(14-16-30(28)38)22-7-11-24(12-8-22)32(41)42/h5-20,37-38H,1-4H3,(H,39,40)(H,41,42)/b35-19+,36-20+
InChIKeyRXEOFYOEWPRNQO-CQFWSYKGSA-N
XLogP6.92
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hydroxy-3-methylphenyl)benzoic acid
CID 15389812
4-[4-(4-carboxyphenyl)-3-[(2-hydroxyphenyl)methylideneamino]phenyl]benzoic acid
CID 137213127
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]benzoic acid
CID 961431
3-(4-carboxyphenyl)benzoic acid
CID 11550488
4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136867347
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]benzoic acid
CID 139839146
4-[(E)-[(E)-(4-carboxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-3-hydroxybenzoic acid
CID 149356040

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid?
The IUPAC name of 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid (CID 136845825) is 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid is CC(C)(/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O)C(C)(C)/N=C/c1cc(-c2ccc(C(=O)O)cc2)ccc1O.
What is the InChIKey of 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid?
The InChIKey is RXEOFYOEWPRNQO-CQFWSYKGSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-33(2,35-19-27-17-25(13-15-29(27)37)21-5-9-23(10-6-21)31(39)40)34(3,4)36-20-28-18-26(14-16-30(28)38)22-7-11-24(12-8-22)32(41)42/h5-20,37-38H,1-4H3,(H,39,40)(H,41,42)/b35-19+,36-20+.
What are the key properties of 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid?
4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid has a molecular weight of 564.64 g/mol, XLogP of 6.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136845825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).