4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one

C25H20Cl2FNO4 — CID 123567354

IUPAC4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C25H20Cl2FNO4/c26-17-8-4-7-16(12-17)23(30)22(20-10-9-18(27)13-21(20)28)24(31)29-19(14-33-25(29)32)11-15-5-2-1-3-6-15/h1-10,12-13,19,22-23,30H,11,14H2
InChIKeyNITVLONZTCVUGB-UHFFFAOYSA-N
MW488.34 g/mol
LogP5.54
Rot. Bonds6

About 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (PubChem CID 123567354) has the molecular formula C25H20Cl2FNO4 and a molecular weight of 488.34 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
PubChem CID123567354
Molecular FormulaC25H20Cl2FNO4
Molecular Weight488.34 g/mol
Exact Mass487.08
IUPAC Name4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C25H20Cl2FNO4/c26-17-8-4-7-16(12-17)23(30)22(20-10-9-18(27)13-21(20)28)24(31)29-19(14-33-25(29)32)11-15-5-2-1-3-6-15/h1-10,12-13,19,22-23,30H,11,14H2
InChIKeyNITVLONZTCVUGB-UHFFFAOYSA-N
XLogP5.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2R,3R)-4-Chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-1-oxobutyl]-4-(phenylmethyl)-2-oxazolidinone
CID 10410073
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039336
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 101266828
(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 58697526
[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
CID 68734385
[(2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
CID 68734387
[(3S,4S)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,2-diphenylacetyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 69654026
(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478914
4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478915
Butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 142273599

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (CID 123567354) is 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is O=C1OCC(Cc2ccccc2)N1C(=O)C(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1.
What is the InChIKey of 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NITVLONZTCVUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FNO4/c26-17-8-4-7-16(12-17)23(30)22(20-10-9-18(27)13-21(20)28)24(31)29-19(14-33-25(29)32)11-15-5-2-1-3-6-15/h1-10,12-13,19,22-23,30H,11,14H2.
What are the key properties of 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 488.34 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123567354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).