1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

C27H25ClN2O2 — CID 110578118

IUPAC1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-4-29(22-8-6-5-7-9-22)25-24(23-15-10-18(2)16-19(23)3)26(31)30(27(25)32)17-20-11-13-21(28)14-12-20/h5-16H,4,17H2,1-3H3
InChIKeyCRXQBHFSNCJTHZ-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.76
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (PubChem CID 110578118) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
PubChem CID110578118
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-4-29(22-8-6-5-7-9-22)25-24(23-15-10-18(2)16-19(23)3)26(31)30(27(25)32)17-20-11-13-21(28)14-12-20/h5-16H,4,17H2,1-3H3
InChIKeyCRXQBHFSNCJTHZ-UHFFFAOYSA-N
XLogP5.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (CID 110578118) is 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is CCN(C1=C(c2ccc(C)cc2C)C(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The InChIKey is CRXQBHFSNCJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-4-29(22-8-6-5-7-9-22)25-24(23-15-10-18(2)16-19(23)3)26(31)30(27(25)32)17-20-11-13-21(28)14-12-20/h5-16H,4,17H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione has a molecular weight of 444.96 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).