(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal

C21H20FNO5 — CID 59775184

IUPAC(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal
SMILESCc1cc(O[C@H](CC=O)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C21H20FNO5/c1-14-11-17(7-8-18(14)22)28-19(9-10-24)20(25)23-16(13-27-21(23)26)12-15-5-3-2-4-6-15/h2-8,10-11,16,19H,9,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyYTRPLMGNDBWQPX-QFBILLFUSA-N
MW385.39 g/mol
LogP3.06
Rot. Bonds7

About (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal

(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal (PubChem CID 59775184) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal.

Molecular Properties

Compound Name(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal
PubChem CID59775184
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal
SMILESCc1cc(O[C@H](CC=O)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C21H20FNO5/c1-14-11-17(7-8-18(14)22)28-19(9-10-24)20(25)23-16(13-27-21(23)26)12-15-5-3-2-4-6-15/h2-8,10-11,16,19H,9,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyYTRPLMGNDBWQPX-QFBILLFUSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
CID 87353998
(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal
CID 59512602
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal?
The IUPAC name of (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal (CID 59775184) is (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal.
What is the SMILES notation for (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal?
The canonical SMILES for (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal is Cc1cc(O[C@H](CC=O)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)ccc1F.
What is the InChIKey of (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal?
The InChIKey is YTRPLMGNDBWQPX-QFBILLFUSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-14-11-17(7-8-18(14)22)28-19(9-10-24)20(25)23-16(13-27-21(23)26)12-15-5-3-2-4-6-15/h2-8,10-11,16,19H,9,12-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal?
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal has a molecular weight of 385.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal is sourced from PubChem (CID 59775184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).