(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one

C20H20Cl2O2 — CID 122537195

IUPAC(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
SMILESCC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C20H20Cl2O2/c1-3-20(2)12-17(14-5-4-6-16(22)11-14)18(24-19(20)23)13-7-9-15(21)10-8-13/h4-11,17-18H,3,12H2,1-2H3/t17-,18?,20+/m1/s1
InChIKeySKZOFKCGZIHCCM-IKCNDWCXSA-N
MW363.28 g/mol
LogP6.18
Rot. Bonds3

About (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one (PubChem CID 122537195) has the molecular formula C20H20Cl2O2 and a molecular weight of 363.28 g/mol. Its IUPAC name is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
PubChem CID122537195
Molecular FormulaC20H20Cl2O2
Molecular Weight363.28 g/mol
Exact Mass362.08
IUPAC Name(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
SMILESCC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C20H20Cl2O2/c1-3-20(2)12-17(14-5-4-6-16(22)11-14)18(24-19(20)23)13-7-9-15(21)10-8-13/h4-11,17-18H,3,12H2,1-2H3/t17-,18?,20+/m1/s1
InChIKeySKZOFKCGZIHCCM-IKCNDWCXSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
CID 170225553
(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
CID 86731825
(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one
CID 129153630
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
CID 122595408
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
CID 70644799
(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
CID 141326895
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one?
The IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one (CID 122537195) is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one.
What is the SMILES notation for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one?
The canonical SMILES for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one is CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one?
The InChIKey is SKZOFKCGZIHCCM-IKCNDWCXSA-N. The full InChI is InChI=1S/C20H20Cl2O2/c1-3-20(2)12-17(14-5-4-6-16(22)11-14)18(24-19(20)23)13-7-9-15(21)10-8-13/h4-11,17-18H,3,12H2,1-2H3/t17-,18?,20+/m1/s1.
What are the key properties of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one?
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one has a molecular weight of 363.28 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one is sourced from PubChem (CID 122537195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).