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

C24H28FNO4 — CID 71189090

IUPAC(4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCO[C@@H](CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-2-3-16-29-22(19-12-14-20(25)15-13-19)10-7-11-23(27)26-21(17-30-24(26)28)18-8-5-4-6-9-18/h4-6,8-9,12-15,21-22H,2-3,7,10-11,16-17H2,1H3/t21-,22+/m1/s1
InChIKeyUFRWDHHNZMYWNR-YADHBBJMSA-N
MW413.49 g/mol
LogP5.57
Rot. Bonds10

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

(4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71189090) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71189090
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCO[C@@H](CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-2-3-16-29-22(19-12-14-20(25)15-13-19)10-7-11-23(27)26-21(17-30-24(26)28)18-8-5-4-6-9-18/h4-6,8-9,12-15,21-22H,2-3,7,10-11,16-17H2,1H3/t21-,22+/m1/s1
InChIKeyUFRWDHHNZMYWNR-YADHBBJMSA-N
XLogP5.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10269700
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
2-[4-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 57391226
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
US9611232, Example 32
CID 90134544
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
(S)-3-((R)-5-(4-Fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one
CID 29980403

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 71189090) is (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one is CCCCO[C@@H](CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is UFRWDHHNZMYWNR-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-2-3-16-29-22(19-12-14-20(25)15-13-19)10-7-11-23(27)26-21(17-30-24(26)28)18-8-5-4-6-9-18/h4-6,8-9,12-15,21-22H,2-3,7,10-11,16-17H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 413.49 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(5S)-5-butoxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71189090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).