5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid

C23H17NO8 — CID 170899747

IUPAC5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(N)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C23H17NO8/c1-10-18(11-2-13(20(25)26)6-14(3-11)21(27)28)8-17(24)9-19(10)12-4-15(22(29)30)7-16(5-12)23(31)32/h2-9H,24H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPHBIAXHFMYPXLS-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.70
Rot. Bonds6

About 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid

5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid (PubChem CID 170899747) has the molecular formula C23H17NO8 and a molecular weight of 435.39 g/mol. Its IUPAC name is 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
PubChem CID170899747
Molecular FormulaC23H17NO8
Molecular Weight435.39 g/mol
Exact Mass435.10
IUPAC Name5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(N)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C23H17NO8/c1-10-18(11-2-13(20(25)26)6-14(3-11)21(27)28)8-17(24)9-19(10)12-4-15(22(29)30)7-16(5-12)23(31)32/h2-9H,24H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPHBIAXHFMYPXLS-UHFFFAOYSA-N
XLogP3.70
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic 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

5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 172907958
5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132838127
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
3-amino-5-(2-methoxy-5-methylphenyl)benzoic acid
CID 53226231
5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132581806
3-amino-5-(2-methylsulfanylphenyl)benzoic acid
CID 53226358
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid (CID 170899747) is 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid is Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(N)cc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PHBIAXHFMYPXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO8/c1-10-18(11-2-13(20(25)26)6-14(3-11)21(27)28)8-17(24)9-19(10)12-4-15(22(29)30)7-16(5-12)23(31)32/h2-9H,24H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid?
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 435.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170899747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).