5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one

C27H33Cl2NO — CID 76834614

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CC)C1=O
InChIInChI=1S/C27H33Cl2NO/c1-5-16-27(8-4)18-24(20-10-9-11-22(29)17-20)25(19-12-14-21(28)15-13-19)30(26(27)31)23(6-2)7-3/h5,9-15,17,23-25H,1,6-8,16,18H2,2-4H3
InChIKeyGARXJWGJBNJRJL-UHFFFAOYSA-N
MW458.47 g/mol
LogP8.21
Rot. Bonds8

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one (PubChem CID 76834614) has the molecular formula C27H33Cl2NO and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
PubChem CID76834614
Molecular FormulaC27H33Cl2NO
Molecular Weight458.47 g/mol
Exact Mass457.19
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CC)C1=O
InChIInChI=1S/C27H33Cl2NO/c1-5-16-27(8-4)18-24(20-10-9-11-22(29)17-20)25(19-12-14-21(28)15-13-19)30(26(27)31)23(6-2)7-3/h5,9-15,17,23-25H,1,6-8,16,18H2,2-4H3
InChIKeyGARXJWGJBNJRJL-UHFFFAOYSA-N
XLogP8.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 58.21
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)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449
N-[(2S)-2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 67998551
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-ethyl-3-prop-2-enylpiperidin-2-one
CID 58573559
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane
CID 159506726
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-2-one
CID 58573707
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one (CID 76834614) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one is C=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CC)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one?
The InChIKey is GARXJWGJBNJRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2NO/c1-5-16-27(8-4)18-24(20-10-9-11-22(29)17-20)25(19-12-14-21(28)15-13-19)30(26(27)31)23(6-2)7-3/h5,9-15,17,23-25H,1,6-8,16,18H2,2-4H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one has a molecular weight of 458.47 g/mol, XLogP of 8.21, 8 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-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 76834614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).