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

C25H20Cl2FNO4 — CID 89478914

IUPAC(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(Cl)cc1F)[C@H](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/t19-,22+,23+/m0/s1
InChIKeyNITVLONZTCVUGB-WWPVKYPJSA-N
MW488.34 g/mol
LogP5.54
Rot. Bonds6

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

(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (PubChem CID 89478914) has the molecular formula C25H20Cl2FNO4 and a molecular weight of 488.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
PubChem CID89478914
Molecular FormulaC25H20Cl2FNO4
Molecular Weight488.34 g/mol
Exact Mass487.08
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(Cl)cc1F)[C@H](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/t19-,22+,23+/m0/s1
InChIKeyNITVLONZTCVUGB-WWPVKYPJSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (CID 89478914) is (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(Cl)cc1F)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NITVLONZTCVUGB-WWPVKYPJSA-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/t19-,22+,23+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-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 (4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89478914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).