4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid

C21H17NO4 — CID 174367682

IUPAC4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CN(c2ccccc2)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C21H17NO4/c23-20(24)15-11-12-16(19(13-15)21(25)26)14-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14H2,(H,23,24)(H,25,26)
InChIKeyCHMXENRMSNDCRR-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.42
Rot. Bonds6

About 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid

4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174367682) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid
PubChem CID174367682
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CN(c2ccccc2)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C21H17NO4/c23-20(24)15-11-12-16(19(13-15)21(25)26)14-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14H2,(H,23,24)(H,25,26)
InChIKeyCHMXENRMSNDCRR-UHFFFAOYSA-N
XLogP4.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 4915032
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
CID 114485450
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833

Frequently Asked Questions

What is the IUPAC name of 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid (CID 174367682) is 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CN(c2ccccc2)c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CHMXENRMSNDCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-20(24)15-11-12-16(19(13-15)21(25)26)14-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14H2,(H,23,24)(H,25,26).
What are the key properties of 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid?
4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174367682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).