3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione

C21H18Cl2N2O2 — CID 110584051

IUPAC3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-15-6-4-14(5-7-15)18-19(23)21(27)25(20(18)26)17-10-8-16(9-11-17)24-12-2-1-3-13-24/h4-11H,1-3,12-13H2
InChIKeyIKLQUGHMICDRDD-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.85
Rot. Bonds3

About 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione

3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110584051) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110584051
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c22-15-6-4-14(5-7-15)18-19(23)21(27)25(20(18)26)17-10-8-16(9-11-17)24-12-2-1-3-13-24/h4-11H,1-3,12-13H2
InChIKeyIKLQUGHMICDRDD-UHFFFAOYSA-N
XLogP4.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584172
3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110583148
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570891
3-chloro-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584110
6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 12770234
3-chloro-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584277
1-(4-bromophenyl)-3-chloro-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580868
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-chloro-1-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 779239
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (CID 110584051) is 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is IKLQUGHMICDRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c22-15-6-4-14(5-7-15)18-19(23)21(27)25(20(18)26)17-10-8-16(9-11-17)24-12-2-1-3-13-24/h4-11H,1-3,12-13H2.
What are the key properties of 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 401.29 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).