(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C24H18ClF2NO3 — CID 122601412

IUPAC(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](c1cccc(F)c1)c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18ClF2NO3/c25-20-10-9-17(12-21(20)27)19(16-7-4-8-18(26)11-16)13-23(29)28-22(14-31-24(28)30)15-5-2-1-3-6-15/h1-12,19,22H,13-14H2/t19-,22-/m1/s1
InChIKeyFSKHEDNCQCHRKK-DENIHFKCSA-N
MW441.86 g/mol
LogP5.86
Rot. Bonds5

About (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 122601412) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID122601412
Molecular FormulaC24H18ClF2NO3
Molecular Weight441.86 g/mol
Exact Mass441.09
IUPAC Name(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](c1cccc(F)c1)c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18ClF2NO3/c25-20-10-9-17(12-21(20)27)19(16-7-4-8-18(26)11-16)13-23(29)28-22(14-31-24(28)30)15-5-2-1-3-6-15/h1-12,19,22H,13-14H2/t19-,22-/m1/s1
InChIKeyFSKHEDNCQCHRKK-DENIHFKCSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150200
(4R)-3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134144946
(4S)-3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134148211
(4R)-3-[(2R,3R)-2-methyl-3-[4-(trifluoromethyl)phenyl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 163645263
(4S)-4-phenyl-3-[(3R)-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 10267335
(4R)-3-[(2R)-2-benzyl-3,3,3-trifluoropropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101535125
(4R)-4-phenyl-3-[(2R)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 101535126
(4R)-3-[(2R)-2-cyclohexyl-3,3,3-trifluoropropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101535127
(4R)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956973
(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956974
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134957330
(4R)-4-benzyl-3-{[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]carbonyl}-1,3-oxazolidin-2-one
CID 60031522

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 122601412) is (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(C[C@H](c1cccc(F)c1)c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FSKHEDNCQCHRKK-DENIHFKCSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c25-20-10-9-17(12-21(20)27)19(16-7-4-8-18(26)11-16)13-23(29)28-22(14-31-24(28)30)15-5-2-1-3-6-15/h1-12,19,22H,13-14H2/t19-,22-/m1/s1.
What are the key properties of (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 441.86 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122601412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).