(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one

C25H27Cl2NO2 — CID 163837730

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(/C(=C/C)CO)C1=O
InChIInChI=1S/C25H27Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4-12,14,22-23,29H,1,13,15-16H2,2-3H3/b21-5+/t22-,23-,25+/m1/s1
InChIKeyOJGLDBAMNYIDFY-INSIESDQSA-N
MW444.40 g/mol
LogP6.53
Rot. Bonds6

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 163837730) has the molecular formula C25H27Cl2NO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID163837730
Molecular FormulaC25H27Cl2NO2
Molecular Weight444.40 g/mol
Exact Mass443.14
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(/C(=C/C)CO)C1=O
InChIInChI=1S/C25H27Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4-12,14,22-23,29H,1,13,15-16H2,2-3H3/b21-5+/t22-,23-,25+/m1/s1
InChIKeyOJGLDBAMNYIDFY-INSIESDQSA-N
XLogP6.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 163837730) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(/C(=C/C)CO)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is OJGLDBAMNYIDFY-INSIESDQSA-N. The full InChI is InChI=1S/C25H27Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4-12,14,22-23,29H,1,13,15-16H2,2-3H3/b21-5+/t22-,23-,25+/m1/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 444.40 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 163837730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).