(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one

C27H24ClF2NO5 — CID 24946723

IUPAC(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COC2CCCCO2)[C@H](c2cc(F)cc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClF2NO5/c28-18-4-8-22(9-5-18)35-23-10-6-21(7-11-23)31-26(17-13-19(29)15-20(30)14-17)24(36-27(31)32)16-34-25-3-1-2-12-33-25/h4-11,13-15,24-26H,1-3,12,16H2/t24-,25?,26-/m0/s1
InChIKeyZUSPAEXVUIFVMT-ZURQMKNRSA-N
MW515.94 g/mol
LogP7.02
Rot. Bonds7

About (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one

(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one (PubChem CID 24946723) has the molecular formula C27H24ClF2NO5 and a molecular weight of 515.94 g/mol. Its IUPAC name is (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
PubChem CID24946723
Molecular FormulaC27H24ClF2NO5
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Name(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](COC2CCCCO2)[C@H](c2cc(F)cc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClF2NO5/c28-18-4-8-22(9-5-18)35-23-10-6-21(7-11-23)31-26(17-13-19(29)15-20(30)14-17)24(36-27(31)32)16-34-25-3-1-2-12-33-25/h4-11,13-15,24-26H,1-3,12,16H2/t24-,25?,26-/m0/s1
InChIKeyZUSPAEXVUIFVMT-ZURQMKNRSA-N
XLogP7.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one (CID 24946723) is (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](COC2CCCCO2)[C@H](c2cc(F)cc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is ZUSPAEXVUIFVMT-ZURQMKNRSA-N. The full InChI is InChI=1S/C27H24ClF2NO5/c28-18-4-8-22(9-5-18)35-23-10-6-21(7-11-23)31-26(17-13-19(29)15-20(30)14-17)24(36-27(31)32)16-34-25-3-1-2-12-33-25/h4-11,13-15,24-26H,1-3,12,16H2/t24-,25?,26-/m0/s1.
What are the key properties of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one?
(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 515.94 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 24946723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).