(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H24FNO5 — CID 46191953

IUPAC(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOC(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)(OC)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5/c1-27-22(28-2,17-10-12-18(23)13-11-17)14-6-9-20(25)24-19(15-29-21(24)26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1
InChIKeyNMZSRRYACOQQDY-LJQANCHMSA-N
MW401.43 g/mol
LogP4.16
Rot. Bonds8

About (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 46191953) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID46191953
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOC(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)(OC)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5/c1-27-22(28-2,17-10-12-18(23)13-11-17)14-6-9-20(25)24-19(15-29-21(24)26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1
InChIKeyNMZSRRYACOQQDY-LJQANCHMSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 46191953) is (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is COC(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)(OC)c1ccc(F)cc1.
What is the InChIKey of (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NMZSRRYACOQQDY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-22(28-2,17-10-12-18(23)13-11-17)14-6-9-20(25)24-19(15-29-21(24)26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 401.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-(4-fluorophenyl)-5,5-dimethoxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 46191953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).