(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol

C23H18ClF4NO4 — CID 143702684

IUPAC(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol
SMILESCO.O=C1OC[C@H](c2cc(F)cc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClF4NO3.CH4O/c23-15-1-5-18(6-2-15)31-19-7-3-17(4-8-19)28-20(12-30-21(28)29)13-9-14(22(25,26)27)11-16(24)10-13;1-2/h1-11,20H,12H2;2H,1H3/t20-;/m1./s1
InChIKeyBHIQQOVGBKFVNS-VEIFNGETSA-N
MW483.85 g/mol
LogP6.60
Rot. Bonds4

About (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol

(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol (PubChem CID 143702684) has the molecular formula C23H18ClF4NO4 and a molecular weight of 483.85 g/mol. Its IUPAC name is (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol.

Molecular Properties

Compound Name(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol
PubChem CID143702684
Molecular FormulaC23H18ClF4NO4
Molecular Weight483.85 g/mol
Exact Mass483.09
IUPAC Name(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol
SMILESCO.O=C1OC[C@H](c2cc(F)cc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClF4NO3.CH4O/c23-15-1-5-18(6-2-15)31-19-7-3-17(4-8-19)28-20(12-30-21(28)29)13-9-14(22(25,26)27)11-16(24)10-13;1-2/h1-11,20H,12H2;2H,1H3/t20-;/m1./s1
InChIKeyBHIQQOVGBKFVNS-VEIFNGETSA-N
XLogP6.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol?
The IUPAC name of (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol (CID 143702684) is (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol.
What is the SMILES notation for (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol?
The canonical SMILES for (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol is CO.O=C1OC[C@H](c2cc(F)cc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol?
The InChIKey is BHIQQOVGBKFVNS-VEIFNGETSA-N. The full InChI is InChI=1S/C22H14ClF4NO3.CH4O/c23-15-1-5-18(6-2-15)31-19-7-3-17(4-8-19)28-20(12-30-21(28)29)13-9-14(22(25,26)27)11-16(24)10-13;1-2/h1-11,20H,12H2;2H,1H3/t20-;/m1./s1.
What are the key properties of (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol?
(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol has a molecular weight of 483.85 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol is sourced from PubChem (CID 143702684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).