3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione

C23H25ClN2O2 — CID 110570082

IUPAC3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C23H25ClN2O2/c1-3-4-5-9-16-26-22(27)20(17-12-14-18(24)15-13-17)21(23(26)28)25(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeyILBUSYNLFAORTP-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.14
Rot. Bonds8

About 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione (PubChem CID 110570082) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
PubChem CID110570082
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C23H25ClN2O2/c1-3-4-5-9-16-26-22(27)20(17-12-14-18(24)15-13-17)21(23(26)28)25(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeyILBUSYNLFAORTP-UHFFFAOYSA-N
XLogP5.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560237
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-(4-chlorophenyl)-1-methyl-4-(N-methylanilino)pyrrole-2,5-dione
CID 110569696
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575615
1-ethyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572451
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569924
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-propylpyrrole-2,5-dione
CID 110569609
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110564488

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione (CID 110570082) is 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione?
The InChIKey is ILBUSYNLFAORTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-3-4-5-9-16-26-22(27)20(17-12-14-18(24)15-13-17)21(23(26)28)25(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione has a molecular weight of 396.92 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110570082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).