(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one

C21H19Cl2FO2 — CID 86731825

IUPAC(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O
InChIInChI=1S/C21H19Cl2FO2/c1-3-9-21(2)12-16(13-5-4-6-15(22)10-13)19(26-20(21)25)14-7-8-17(23)18(24)11-14/h3-8,10-11,16,19H,1,9,12H2,2H3/t16-,19+,21+/m1/s1
InChIKeyBPXDGPCFMVWWSK-PBEJRMEISA-N
MW393.29 g/mol
LogP6.49
Rot. Bonds4

About (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one

(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one (PubChem CID 86731825) has the molecular formula C21H19Cl2FO2 and a molecular weight of 393.29 g/mol. Its IUPAC name is (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
PubChem CID86731825
Molecular FormulaC21H19Cl2FO2
Molecular Weight393.29 g/mol
Exact Mass392.07
IUPAC Name(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O
InChIInChI=1S/C21H19Cl2FO2/c1-3-9-21(2)12-16(13-5-4-6-15(22)10-13)19(26-20(21)25)14-7-8-17(23)18(24)11-14/h3-8,10-11,16,19H,1,9,12H2,2H3/t16-,19+,21+/m1/s1
InChIKeyBPXDGPCFMVWWSK-PBEJRMEISA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 56.49
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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
(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-methyloxan-2-one
CID 90354091
(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
(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
CID 141326895
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxy-4-methylpentan-3-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 170188567
(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
(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
(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
CID 154430540
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The IUPAC name of (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one (CID 86731825) is (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The canonical SMILES for (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O.
What is the InChIKey of (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The InChIKey is BPXDGPCFMVWWSK-PBEJRMEISA-N. The full InChI is InChI=1S/C21H19Cl2FO2/c1-3-9-21(2)12-16(13-5-4-6-15(22)10-13)19(26-20(21)25)14-7-8-17(23)18(24)11-14/h3-8,10-11,16,19H,1,9,12H2,2H3/t16-,19+,21+/m1/s1.
What are the key properties of (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one has a molecular weight of 393.29 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 86731825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).