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

C27H31Cl2NO2 — CID 123467449

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(C)=O)C1=O
InChIInChI=1S/C27H31Cl2NO2/c1-5-15-27(7-3)17-23(20-9-8-10-22(29)16-20)25(19-11-13-21(28)14-12-19)30(26(27)32)24(6-2)18(4)31/h5,8-14,16,23-25H,1,6-7,15,17H2,2-4H3
InChIKeyFQGSBDAUAMPFNK-UHFFFAOYSA-N
MW472.46 g/mol
LogP7.39
Rot. Bonds8

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

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 123467449) has the molecular formula C27H31Cl2NO2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
PubChem CID123467449
Molecular FormulaC27H31Cl2NO2
Molecular Weight472.46 g/mol
Exact Mass471.17
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(C)=O)C1=O
InChIInChI=1S/C27H31Cl2NO2/c1-5-15-27(7-3)17-23(20-9-8-10-22(29)16-20)25(19-11-13-21(28)14-12-19)30(26(27)32)24(6-2)18(4)31/h5,8-14,16,23-25H,1,6-7,15,17H2,2-4H3
InChIKeyFQGSBDAUAMPFNK-UHFFFAOYSA-N
XLogP7.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(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)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963
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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one
CID 123642244
(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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one (CID 123467449) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one is C=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C(C)=O)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is FQGSBDAUAMPFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO2/c1-5-15-27(7-3)17-23(20-9-8-10-22(29)16-20)25(19-11-13-21(28)14-12-19)30(26(27)32)24(6-2)18(4)31/h5,8-14,16,23-25H,1,6-7,15,17H2,2-4H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 472.46 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 123467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).