(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C24H18FNO4 — CID 177292997

IUPAC(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILES[2H]C1([2H])OC(=O)N(C(=O)/C=C/c2ccccc2Oc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H18FNO4/c25-19-13-10-17(11-14-19)21-16-29-24(28)26(21)23(27)15-12-18-6-4-5-9-22(18)30-20-7-2-1-3-8-20/h1-15,21H,16H2/b15-12+/t21-/m1/s1/i16D2
InChIKeyULLDTDTYZTXUSL-LQDDLPLESA-N
MW405.42 g/mol
LogP5.35
Rot. Bonds5

About (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 177292997) has the molecular formula C24H18FNO4 and a molecular weight of 405.42 g/mol. Its IUPAC name is (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID177292997
Molecular FormulaC24H18FNO4
Molecular Weight405.42 g/mol
Exact Mass405.13
IUPAC Name(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILES[2H]C1([2H])OC(=O)N(C(=O)/C=C/c2ccccc2Oc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H18FNO4/c25-19-13-10-17(11-14-19)21-16-29-24(28)26(21)23(27)15-12-18-6-4-5-9-22(18)30-20-7-2-1-3-8-20/h1-15,21H,16H2/b15-12+/t21-/m1/s1/i16D2
InChIKeyULLDTDTYZTXUSL-LQDDLPLESA-N
XLogP5.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 177292997) is (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is [2H]C1([2H])OC(=O)N(C(=O)/C=C/c2ccccc2Oc2ccccc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is ULLDTDTYZTXUSL-LQDDLPLESA-N. The full InChI is InChI=1S/C24H18FNO4/c25-19-13-10-17(11-14-19)21-16-29-24(28)26(21)23(27)15-12-18-6-4-5-9-22(18)30-20-7-2-1-3-8-20/h1-15,21H,16H2/b15-12+/t21-/m1/s1/i16D2.
What are the key properties of (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 405.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dideuterio-4-(4-fluorophenyl)-3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 177292997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).