5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one

C21H21Cl2NO — CID 141326913

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1C(=O)C(C)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2NO/c1-3-11-24-20(15-7-9-17(22)10-8-15)19(12-14(2)21(24)25)16-5-4-6-18(23)13-16/h3-10,13-14,19-20H,1,11-12H2,2H3
InChIKeyTYYJNKOXEXBKDJ-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.87
Rot. Bonds4

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one (PubChem CID 141326913) has the molecular formula C21H21Cl2NO and a molecular weight of 374.31 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one
PubChem CID141326913
Molecular FormulaC21H21Cl2NO
Molecular Weight374.31 g/mol
Exact Mass373.10
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1C(=O)C(C)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2NO/c1-3-11-24-20(15-7-9-17(22)10-8-15)19(12-14(2)21(24)25)16-5-4-6-18(23)13-16/h3-10,13-14,19-20H,1,11-12H2,2H3
InChIKeyTYYJNKOXEXBKDJ-UHFFFAOYSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methylpiperidin-2-one
CID 70644681
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3S)-3-methylcyclopentyl]piperidin-2-one
CID 58573468
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one
CID 175893562
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(oxan-3-yl)piperidin-2-one
CID 58573450
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-pyridin-2-ylbutyl]piperidin-2-one
CID 138642037
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
N-[2-[(2S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-6-oxopiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163821619
(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
CID 123189001

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one (CID 141326913) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one is C=CCN1C(=O)C(C)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one?
The InChIKey is TYYJNKOXEXBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO/c1-3-11-24-20(15-7-9-17(22)10-8-15)19(12-14(2)21(24)25)16-5-4-6-18(23)13-16/h3-10,13-14,19-20H,1,11-12H2,2H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one has a molecular weight of 374.31 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 141326913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).