(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

C22H21F2NO4 — CID 10960394

IUPAC(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO4/c1-14(19-8-7-17(23)11-20(19)24)9-16(12-26)21(27)25-18(13-29-22(25)28)10-15-5-3-2-4-6-15/h2-8,11,16,18,26H,1,9-10,12-13H2/t16-,18+/m0/s1
InChIKeyJBLMOANJZBVIKV-FUHWJXTLSA-N
MW401.41 g/mol
LogP3.57
Rot. Bonds7

About (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10960394) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID10960394
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO4/c1-14(19-8-7-17(23)11-20(19)24)9-16(12-26)21(27)25-18(13-29-22(25)28)10-15-5-3-2-4-6-15/h2-8,11,16,18,26H,1,9-10,12-13H2/t16-,18+/m0/s1
InChIKeyJBLMOANJZBVIKV-FUHWJXTLSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (CID 10960394) is (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is C=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is JBLMOANJZBVIKV-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-14(19-8-7-17(23)11-20(19)24)9-16(12-26)21(27)25-18(13-29-22(25)28)10-15-5-3-2-4-6-15/h2-8,11,16,18,26H,1,9-10,12-13H2/t16-,18+/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 401.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10960394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).