1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C25H27ClN2O2 — CID 110550566

IUPAC1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1C
InChIInChI=1S/C25H27ClN2O2/c1-15-9-11-27(12-10-15)23-22(19-7-5-16(2)18(4)13-19)24(29)28(25(23)30)20-8-6-17(3)21(26)14-20/h5-8,13-15H,9-12H2,1-4H3
InChIKeyNUBLBWVGHAQSLE-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.28
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110550566) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110550566
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1C
InChIInChI=1S/C25H27ClN2O2/c1-15-9-11-27(12-10-15)23-22(19-7-5-16(2)18(4)13-19)24(29)28(25(23)30)20-8-6-17(3)21(26)14-20/h5-8,13-15H,9-12H2,1-4H3
InChIKeyNUBLBWVGHAQSLE-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.28
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

1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110550688
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547875
1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548295
3-(2,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568715
1-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571152
3-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549845
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570362
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548489
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110550566) is 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is NUBLBWVGHAQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-15-9-11-27(12-10-15)23-22(19-7-5-16(2)18(4)13-19)24(29)28(25(23)30)20-8-6-17(3)21(26)14-20/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 422.96 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110550566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).