(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one

C18H15Cl2FO2 — CID 90354119

IUPAC(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one
SMILESC[C@@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O
InChIInChI=1S/C18H15Cl2FO2/c1-10-7-14(11-3-2-4-13(19)8-11)17(23-18(10)22)12-5-6-15(20)16(21)9-12/h2-6,8-10,14,17H,7H2,1H3/t10-,14-,17+/m1/s1
InChIKeyIAUIVYMRTAWCOT-VMDBXTETSA-N
MW353.22 g/mol
LogP5.54
Rot. Bonds2

About (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one

(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one (PubChem CID 90354119) has the molecular formula C18H15Cl2FO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one
PubChem CID90354119
Molecular FormulaC18H15Cl2FO2
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one
SMILESC[C@@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O
InChIInChI=1S/C18H15Cl2FO2/c1-10-7-14(11-3-2-4-13(19)8-11)17(23-18(10)22)12-5-6-15(20)16(21)9-12/h2-6,8-10,14,17H,7H2,1H3/t10-,14-,17+/m1/s1
InChIKeyIAUIVYMRTAWCOT-VMDBXTETSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one?
The IUPAC name of (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one (CID 90354119) is (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one.
What is the SMILES notation for (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one?
The canonical SMILES for (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one is C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)c(F)c2)OC1=O.
What is the InChIKey of (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one?
The InChIKey is IAUIVYMRTAWCOT-VMDBXTETSA-N. The full InChI is InChI=1S/C18H15Cl2FO2/c1-10-7-14(11-3-2-4-13(19)8-11)17(23-18(10)22)12-5-6-15(20)16(21)9-12/h2-6,8-10,14,17H,7H2,1H3/t10-,14-,17+/m1/s1.
What are the key properties of (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one?
(3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one has a molecular weight of 353.22 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one is sourced from PubChem (CID 90354119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).