(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione

C28H27NO4 — CID 102516311

IUPAC(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
SMILESCc1ccc([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO4/c1-19-13-15-22(16-14-19)25(20(2)26(30)23-11-7-4-8-12-23)27(31)29-24(18-33-28(29)32)17-21-9-5-3-6-10-21/h3-16,20,24-25H,17-18H2,1-2H3/t20?,24-,25+/m1/s1
InChIKeyCYGUDTQEBAKDGI-RQFYCUQDSA-N
MW441.53 g/mol
LogP5.19
Rot. Bonds7

About (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione

(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione (PubChem CID 102516311) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
PubChem CID102516311
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
SMILESCc1ccc([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO4/c1-19-13-15-22(16-14-19)25(20(2)26(30)23-11-7-4-8-12-23)27(31)29-24(18-33-28(29)32)17-21-9-5-3-6-10-21/h3-16,20,24-25H,17-18H2,1-2H3/t20?,24-,25+/m1/s1
InChIKeyCYGUDTQEBAKDGI-RQFYCUQDSA-N
XLogP5.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione?
The IUPAC name of (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione (CID 102516311) is (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione?
The canonical SMILES for (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione is Cc1ccc([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione?
The InChIKey is CYGUDTQEBAKDGI-RQFYCUQDSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19-13-15-22(16-14-19)25(20(2)26(30)23-11-7-4-8-12-23)27(31)29-24(18-33-28(29)32)17-21-9-5-3-6-10-21/h3-16,20,24-25H,17-18H2,1-2H3/t20?,24-,25+/m1/s1.
What are the key properties of (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione?
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione has a molecular weight of 441.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 102516311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).