2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C29H21N3O5 — CID 118569669

IUPAC2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(Nc3ccccc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C29H21N3O5/c1-17-7-10-21(11-8-17)31-26(33)19-13-22(30-20-5-3-2-4-6-20)16-23(14-19)32-27(34)24-12-9-18(29(36)37)15-25(24)28(32)35/h2-16,30H,1H3,(H,31,33)(H,36,37)
InChIKeyKDNDRXIXBJJOCT-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.49
Rot. Bonds6

About 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118569669) has the molecular formula C29H21N3O5 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID118569669
Molecular FormulaC29H21N3O5
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(Nc3ccccc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C29H21N3O5/c1-17-7-10-21(11-8-17)31-26(33)19-13-22(30-20-5-3-2-4-6-20)16-23(14-19)32-27(34)24-12-9-18(29(36)37)15-25(24)28(32)35/h2-16,30H,1H3,(H,31,33)(H,36,37)
InChIKeyKDNDRXIXBJJOCT-UHFFFAOYSA-N
XLogP5.49
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.49
H-Bond Donors ≤ 53
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-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118569669) is 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(Nc3ccccc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1.
What is the InChIKey of 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is KDNDRXIXBJJOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5/c1-17-7-10-21(11-8-17)31-26(33)19-13-22(30-20-5-3-2-4-6-20)16-23(14-19)32-27(34)24-12-9-18(29(36)37)15-25(24)28(32)35/h2-16,30H,1H3,(H,31,33)(H,36,37).
What are the key properties of 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anilino-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).