(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal

C25H28FNO4 — CID 59512602

IUPAC(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal
SMILESCc1cc(C[C@H](CCCC=O)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc(C)c1F
InChIInChI=1S/C25H28FNO4/c1-17-12-20(13-18(2)23(17)26)14-21(10-6-7-11-28)24(29)27-22(16-31-25(27)30)15-19-8-4-3-5-9-19/h3-5,8-9,11-13,21-22H,6-7,10,14-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyPGLJXUXCQXRDCP-FCHUYYIVSA-N
MW425.50 g/mol
LogP4.56
Rot. Bonds9

About (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal

(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal (PubChem CID 59512602) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal.

Molecular Properties

Compound Name(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal
PubChem CID59512602
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal
SMILESCc1cc(C[C@H](CCCC=O)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc(C)c1F
InChIInChI=1S/C25H28FNO4/c1-17-12-20(13-18(2)23(17)26)14-21(10-6-7-11-28)24(29)27-22(16-31-25(27)30)15-19-8-4-3-5-9-19/h3-5,8-9,11-13,21-22H,6-7,10,14-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyPGLJXUXCQXRDCP-FCHUYYIVSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal with MolForge

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Launch Full Analysis

Related Compounds

4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
CID 87353998
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
tert-butyl N-[(4R)-4-benzyl-5-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-oxopentyl]carbamate
CID 166831660
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-methylphenoxy)-4-oxobutanal
CID 59775184
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione
CID 123489448

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal?
The IUPAC name of (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal (CID 59512602) is (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal.
What is the SMILES notation for (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal?
The canonical SMILES for (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal is Cc1cc(C[C@H](CCCC=O)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc(C)c1F.
What is the InChIKey of (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal?
The InChIKey is PGLJXUXCQXRDCP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-17-12-20(13-18(2)23(17)26)14-21(10-6-7-11-28)24(29)27-22(16-31-25(27)30)15-19-8-4-3-5-9-19/h3-5,8-9,11-13,21-22H,6-7,10,14-16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal?
(5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal has a molecular weight of 425.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-oxohexanal is sourced from PubChem (CID 59512602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).