2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid

C29H17ClN2O6 — CID 4541783

IUPAC2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C29H17ClN2O6/c30-19-10-12-22(29(37)38)24(15-19)31-26(34)18-9-11-21-23(14-18)28(36)32(27(21)35)20-8-4-7-17(13-20)25(33)16-5-2-1-3-6-16/h1-15H,(H,31,34)(H,37,38)
InChIKeyPYGHIRBGMWNGLZ-UHFFFAOYSA-N
MW524.92 g/mol
LogP5.32
Rot. Bonds6

About 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid

2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid (PubChem CID 4541783) has the molecular formula C29H17ClN2O6 and a molecular weight of 524.92 g/mol. Its IUPAC name is 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid
PubChem CID4541783
Molecular FormulaC29H17ClN2O6
Molecular Weight524.92 g/mol
Exact Mass524.08
IUPAC Name2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C29H17ClN2O6/c30-19-10-12-22(29(37)38)24(15-19)31-26(34)18-9-11-21-23(14-18)28(36)32(27(21)35)20-8-4-7-17(13-20)25(33)16-5-2-1-3-6-16/h1-15H,(H,31,34)(H,37,38)
InChIKeyPYGHIRBGMWNGLZ-UHFFFAOYSA-N
XLogP5.32
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid (CID 4541783) is 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O.
What is the InChIKey of 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid?
The InChIKey is PYGHIRBGMWNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClN2O6/c30-19-10-12-22(29(37)38)24(15-19)31-26(34)18-9-11-21-23(14-18)28(36)32(27(21)35)20-8-4-7-17(13-20)25(33)16-5-2-1-3-6-16/h1-15H,(H,31,34)(H,37,38).
What are the key properties of 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid?
2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid has a molecular weight of 524.92 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 4541783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).