(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one

C33H37F2NO4 — CID 59512593

IUPAC(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one
SMILESCc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C33H37F2NO4/c1-22-15-26(12-13-30(22)34)20-39-14-8-7-11-28(18-27-16-23(2)31(35)24(3)17-27)32(37)36-29(21-40-33(36)38)19-25-9-5-4-6-10-25/h4-6,9-10,12-13,15-17,28-29H,7-8,11,14,18-21H2,1-3H3/t28-,29+/m0/s1
InChIKeyQFPKBAVYXVJXLI-URLMMPGGSA-N
MW549.66 g/mol
LogP7.03
Rot. Bonds12

About (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 59512593) has the molecular formula C33H37F2NO4 and a molecular weight of 549.66 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one
PubChem CID59512593
Molecular FormulaC33H37F2NO4
Molecular Weight549.66 g/mol
Exact Mass549.27
IUPAC Name(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one
SMILESCc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C33H37F2NO4/c1-22-15-26(12-13-30(22)34)20-39-14-8-7-11-28(18-27-16-23(2)31(35)24(3)17-27)32(37)36-29(21-40-33(36)38)19-25-9-5-4-6-10-25/h4-6,9-10,12-13,15-17,28-29H,7-8,11,14,18-21H2,1-3H3/t28-,29+/m0/s1
InChIKeyQFPKBAVYXVJXLI-URLMMPGGSA-N
XLogP7.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one (CID 59512593) is (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one is Cc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)ccc1F.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is QFPKBAVYXVJXLI-URLMMPGGSA-N. The full InChI is InChI=1S/C33H37F2NO4/c1-22-15-26(12-13-30(22)34)20-39-14-8-7-11-28(18-27-16-23(2)31(35)24(3)17-27)32(37)36-29(21-40-33(36)38)19-25-9-5-4-6-10-25/h4-6,9-10,12-13,15-17,28-29H,7-8,11,14,18-21H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 549.66 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[(4-fluoro-3-methylphenyl)methoxy]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59512593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).