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

C22H21ClN2O2 — CID 110584172

IUPAC3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H21ClN2O2/c1-15-5-7-16(8-6-15)19-20(23)22(27)25(21(19)26)18-11-9-17(10-12-18)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3
InChIKeyMXHFUVCOUYBEPK-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.51
Rot. Bonds3

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

3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110584172) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110584172
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H21ClN2O2/c1-15-5-7-16(8-6-15)19-20(23)22(27)25(21(19)26)18-11-9-17(10-12-18)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3
InChIKeyMXHFUVCOUYBEPK-UHFFFAOYSA-N
XLogP4.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.51
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-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584051
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
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573681
3-chloro-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584277
3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584204
1-[4-(diethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110571763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (CID 110584172) is 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is MXHFUVCOUYBEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-15-5-7-16(8-6-15)19-20(23)22(27)25(21(19)26)18-11-9-17(10-12-18)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 380.88 g/mol, XLogP of 4.51, 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-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).