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

C28H18N2O5 — CID 1381910

IUPAC2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C28H18N2O5/c31-25(29-23-12-6-4-11-21(23)28(34)35)18-14-15-20-22(16-18)27(33)30(26(20)32)24-13-7-5-10-19(24)17-8-2-1-3-9-17/h1-16H,(H,29,31)(H,34,35)
InChIKeySQKLRNLUIFMZJC-UHFFFAOYSA-N
MW462.46 g/mol
LogP5.10
Rot. Bonds5

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

2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1381910) has the molecular formula C28H18N2O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID1381910
Molecular FormulaC28H18N2O5
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC Name2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C28H18N2O5/c31-25(29-23-12-6-4-11-21(23)28(34)35)18-14-15-20-22(16-18)27(33)30(26(20)32)24-13-7-5-10-19(24)17-8-2-1-3-9-17/h1-16H,(H,29,31)(H,34,35)
InChIKeySQKLRNLUIFMZJC-UHFFFAOYSA-N
XLogP5.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid (CID 1381910) is 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O.
What is the InChIKey of 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is SQKLRNLUIFMZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O5/c31-25(29-23-12-6-4-11-21(23)28(34)35)18-14-15-20-22(16-18)27(33)30(26(20)32)24-13-7-5-10-19(24)17-8-2-1-3-9-17/h1-16H,(H,29,31)(H,34,35).
What are the key properties of 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 462.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1381910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).