(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H27F2NO4 — CID 15238249

IUPAC(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2NO4/c1-16(2)23-15-32-25(30)28(23)24(29)19(14-31-13-18-7-5-4-6-8-18)11-17(3)21-10-9-20(26)12-22(21)27/h4-10,12,16,19,23H,3,11,13-15H2,1-2H3/t19-,23-/m1/s1
InChIKeyFLYKBNHPHPOZHN-AUSIDOKSSA-N
MW443.49 g/mol
LogP5.20
Rot. Bonds9

About (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 15238249) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID15238249
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2NO4/c1-16(2)23-15-32-25(30)28(23)24(29)19(14-31-13-18-7-5-4-6-8-18)11-17(3)21-10-9-20(26)12-22(21)27/h4-10,12,16,19,23H,3,11,13-15H2,1-2H3/t19-,23-/m1/s1
InChIKeyFLYKBNHPHPOZHN-AUSIDOKSSA-N
XLogP5.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 15238249) is (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=C(C[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)c1ccc(F)cc1F.
What is the InChIKey of (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FLYKBNHPHPOZHN-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-16(2)23-15-32-25(30)28(23)24(29)19(14-31-13-18-7-5-4-6-8-18)11-17(3)21-10-9-20(26)12-22(21)27/h4-10,12,16,19,23H,3,11,13-15H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 443.49 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15238249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).