1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C23H22Cl2N2O3 — CID 110558266

IUPAC1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-14-9-11-26(12-10-14)21-20(15-3-6-17(30-2)7-4-15)22(28)27(23(21)29)19-13-16(24)5-8-18(19)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHDMBWWSOONBYKQ-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.02
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110558266) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110558266
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-14-9-11-26(12-10-14)21-20(15-3-6-17(30-2)7-4-15)22(28)27(23(21)29)19-13-16(24)5-8-18(19)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHDMBWWSOONBYKQ-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574340
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557240
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557141
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
1-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557924
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562182
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577363
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562155
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570362
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110571137
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557226
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575818

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110558266) is 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is HDMBWWSOONBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-14-9-11-26(12-10-14)21-20(15-3-6-17(30-2)7-4-15)22(28)27(23(21)29)19-13-16(24)5-8-18(19)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 445.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110558266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).