1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

C27H25ClN2O2 — CID 110550609

IUPAC1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O)c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-5-29(22-9-7-6-8-10-22)25-24(20-12-11-17(2)18(3)15-20)26(31)30(27(25)32)23-14-13-21(28)16-19(23)4/h6-16H,5H2,1-4H3
InChIKeyKSOJKDLJOSLCHD-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.08
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (PubChem CID 110550609) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
PubChem CID110550609
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O)c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-5-29(22-9-7-6-8-10-22)25-24(20-12-11-17(2)18(3)15-20)26(31)30(27(25)32)23-14-13-21(28)16-19(23)4/h6-16H,5H2,1-4H3
InChIKeyKSOJKDLJOSLCHD-UHFFFAOYSA-N
XLogP6.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110550412
1-(2-chlorophenyl)-3-(4-chlorophenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110571477
3-(3,4-dimethylphenyl)-1-ethyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110548909
3-(N-ethylanilino)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561966
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-propylpyrrole-2,5-dione
CID 110548870
3-(N-ethylanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110545874
N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110550353
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614
3-[benzyl(ethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (CID 110550609) is 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is CCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O)c1ccccc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The InChIKey is KSOJKDLJOSLCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-5-29(22-9-7-6-8-10-22)25-24(20-12-11-17(2)18(3)15-20)26(31)30(27(25)32)23-14-13-21(28)16-19(23)4/h6-16H,5H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione has a molecular weight of 444.96 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110550609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).