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

C30H23N3O5 — CID 127039926

IUPAC2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc(C)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C30H23N3O5/c1-17-3-8-21(9-4-17)31-23-13-20(27(34)32-22-10-5-18(2)6-11-22)14-24(16-23)33-28(35)25-12-7-19(30(37)38)15-26(25)29(33)36/h3-16,31H,1-2H3,(H,32,34)(H,37,38)
InChIKeyKNHNEUYHDGWDNZ-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.80
Rot. Bonds6

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

2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127039926) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127039926
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc(C)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C30H23N3O5/c1-17-3-8-21(9-4-17)31-23-13-20(27(34)32-22-10-5-18(2)6-11-22)14-24(16-23)33-28(35)25-12-7-19(30(37)38)15-26(25)29(33)36/h3-16,31H,1-2H3,(H,32,34)(H,37,38)
InChIKeyKNHNEUYHDGWDNZ-UHFFFAOYSA-N
XLogP5.80
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.80
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-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127039926) is 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(Nc3ccc(C)cc3)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1.
What is the InChIKey of 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is KNHNEUYHDGWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/c1-17-3-8-21(9-4-17)31-23-13-20(27(34)32-22-10-5-18(2)6-11-22)14-24(16-23)33-28(35)25-12-7-19(30(37)38)15-26(25)29(33)36/h3-16,31H,1-2H3,(H,32,34)(H,37,38).
What are the key properties of 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylanilino)-5-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127039926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).