4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid

C28H17ClN2O5 — CID 2222743

IUPAC4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C28H17ClN2O5/c29-18-11-13-21(28(35)36)23(15-18)30-25(32)17-10-12-20-22(14-17)27(34)31(26(20)33)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36)
InChIKeyQTAMNXJCDSALCX-UHFFFAOYSA-N
MW496.91 g/mol
LogP5.76
Rot. Bonds5

About 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid

4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2222743) has the molecular formula C28H17ClN2O5 and a molecular weight of 496.91 g/mol. Its IUPAC name is 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID2222743
Molecular FormulaC28H17ClN2O5
Molecular Weight496.91 g/mol
Exact Mass496.08
IUPAC Name4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C28H17ClN2O5/c29-18-11-13-21(28(35)36)23(15-18)30-25(32)17-10-12-20-22(14-17)27(34)31(26(20)33)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36)
InChIKeyQTAMNXJCDSALCX-UHFFFAOYSA-N
XLogP5.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46866790
5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 3945332
1,3-dioxo-2-(2-phenylphenyl)-N-pyridin-2-ylisoindole-5-carboxamide
CID 1026006
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
CID 6959433
4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
CID 921374
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid (CID 2222743) is 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O.
What is the InChIKey of 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is QTAMNXJCDSALCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2O5/c29-18-11-13-21(28(35)36)23(15-18)30-25(32)17-10-12-20-22(14-17)27(34)31(26(20)33)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36).
What are the key properties of 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 496.91 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).