(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

C18H17ClO2 — CID 3058347

IUPAC(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
SMILESC[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16+,17-/m1/s1
InChIKeyQSAFSJAOPPHPTK-OAUYIBNBSA-N
MW300.79 g/mol
LogP4.54
Rot. Bonds2

About (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one (PubChem CID 3058347) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
PubChem CID3058347
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
SMILESC[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16+,17-/m1/s1
InChIKeyQSAFSJAOPPHPTK-OAUYIBNBSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl (4-chlorophenyl)acetate
CID 84177
(R)-(3,4-Dichloro-phenyl)-(R)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9796441
(R)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9814918
(S)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9861237
Methyl 4-(4-chlorophenyl)-4-oxo-2-phenylbutanoate
CID 233851
Methyl 4-(4-chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoate
CID 5108589
ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5345688
(S)-(3,4-Dichloro-phenyl)-(R)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9857586
3-(4-Chloro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449986
3,7-Dimethyloct-6-enyl 2-(4-chlorophenyl)acetate
CID 118720732
Methyl bis(p-chlorophenyl)acetate
CID 346996
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The IUPAC name of (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one (CID 3058347) is (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one.
What is the SMILES notation for (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The canonical SMILES for (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one is C[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The InChIKey is QSAFSJAOPPHPTK-OAUYIBNBSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16+,17-/m1/s1.
What are the key properties of (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
(3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one has a molecular weight of 300.79 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one is sourced from PubChem (CID 3058347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).