5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

C29H18N2O7 — CID 3945332

IUPAC5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc(C(=O)O)c1
InChIInChI=1S/C29H18N2O7/c32-25(30-20-13-18(28(35)36)12-19(14-20)29(37)38)17-10-11-22-23(15-17)27(34)31(26(22)33)24-9-5-4-8-21(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36)(H,37,38)
InChIKeyBVGSZOMGNISTGS-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.80
Rot. Bonds6

About 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 3945332) has the molecular formula C29H18N2O7 and a molecular weight of 506.47 g/mol. Its IUPAC name is 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID3945332
Molecular FormulaC29H18N2O7
Molecular Weight506.47 g/mol
Exact Mass506.11
IUPAC Name5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc(C(=O)O)c1
InChIInChI=1S/C29H18N2O7/c32-25(30-20-13-18(28(35)36)12-19(14-20)29(37)38)17-10-11-22-23(15-17)27(34)31(26(22)33)24-9-5-4-8-21(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36)(H,37,38)
InChIKeyBVGSZOMGNISTGS-UHFFFAOYSA-N
XLogP4.80
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

1,3-dioxo-2-(2-phenylphenyl)-N-pyridin-2-ylisoindole-5-carboxamide
CID 1026006
4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
CID 2222743
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3681943
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720
N-(4-hydroxyphenyl)-2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1271218
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 3945332) is 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is BVGSZOMGNISTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O7/c32-25(30-20-13-18(28(35)36)12-19(14-20)29(37)38)17-10-11-22-23(15-17)27(34)31(26(22)33)24-9-5-4-8-21(24)16-6-2-1-3-7-16/h1-15H,(H,30,32)(H,35,36)(H,37,38).
What are the key properties of 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 506.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3945332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).