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

C29H18N2O6 — CID 3285684

IUPAC3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)c4ccccc4)c2)C3=O)c1
InChIInChI=1S/C29H18N2O6/c32-25(17-6-2-1-3-7-17)18-8-5-11-22(15-18)31-27(34)23-13-12-19(16-24(23)28(31)35)26(33)30-21-10-4-9-20(14-21)29(36)37/h1-16H,(H,30,33)(H,36,37)
InChIKeyXVAUTGDNDZCBAV-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.67
Rot. Bonds6

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

3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 3285684) has the molecular formula C29H18N2O6 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID3285684
Molecular FormulaC29H18N2O6
Molecular Weight490.47 g/mol
Exact Mass490.12
IUPAC Name3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)c4ccccc4)c2)C3=O)c1
InChIInChI=1S/C29H18N2O6/c32-25(17-6-2-1-3-7-17)18-8-5-11-22(15-18)31-27(34)23-13-12-19(16-24(23)28(31)35)26(33)30-21-10-4-9-20(14-21)29(36)37/h1-16H,(H,30,33)(H,36,37)
InChIKeyXVAUTGDNDZCBAV-UHFFFAOYSA-N
XLogP4.67
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodophenyl)-2-[3-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3492403
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 6072018
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
1,3-dioxo-N-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-[3-[[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 5286630
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 3285684) is 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)c4ccccc4)c2)C3=O)c1.
What is the InChIKey of 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is XVAUTGDNDZCBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O6/c32-25(17-6-2-1-3-7-17)18-8-5-11-22(15-18)31-27(34)23-13-12-19(16-24(23)28(31)35)26(33)30-21-10-4-9-20(14-21)29(36)37/h1-16H,(H,30,33)(H,36,37).
What are the key properties of 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 490.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3285684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).