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

C21H19F2NO4 — CID 89463443

IUPAC(4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO4/c1-13(17-8-7-16(22)10-18(17)23)9-15(11-25)20(26)24-19(12-28-21(24)27)14-5-3-2-4-6-14/h2-8,10,15,19,25H,1,9,11-12H2/t15-,19-/m0/s1
InChIKeyQMUPMGFOGIHYMN-KXBFYZLASA-N
MW387.38 g/mol
LogP3.70
Rot. Bonds6

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

(4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 89463443) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID89463443
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO4/c1-13(17-8-7-16(22)10-18(17)23)9-15(11-25)20(26)24-19(12-28-21(24)27)14-5-3-2-4-6-14/h2-8,10,15,19,25H,1,9,11-12H2/t15-,19-/m0/s1
InChIKeyQMUPMGFOGIHYMN-KXBFYZLASA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 89463443) is (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is C=C(C[C@@H](CO)C(=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QMUPMGFOGIHYMN-KXBFYZLASA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13(17-8-7-16(22)10-18(17)23)9-15(11-25)20(26)24-19(12-28-21(24)27)14-5-3-2-4-6-14/h2-8,10,15,19,25H,1,9,11-12H2/t15-,19-/m0/s1.
What are the key properties of (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 387.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89463443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).