(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one

C38H36FNO6 — CID 18653188

IUPAC(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESCCO[C@@H](Cc1ccc2c(c1)C=C[C@@H](Cc1ccc(OCc3cccc(F)c3)cc1)O2)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H36FNO6/c1-2-43-36(37(41)40-32(25-45-38(40)42)21-26-7-4-3-5-8-26)23-28-13-18-35-30(19-28)14-17-34(46-35)22-27-11-15-33(16-12-27)44-24-29-9-6-10-31(39)20-29/h3-20,32,34,36H,2,21-25H2,1H3/t32-,34-,36-/m0/s1
InChIKeyYGWZUQKLTSYPKG-MTFQNXCDSA-N
MW621.71 g/mol
LogP6.96
Rot. Bonds12

About (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 18653188) has the molecular formula C38H36FNO6 and a molecular weight of 621.71 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID18653188
Molecular FormulaC38H36FNO6
Molecular Weight621.71 g/mol
Exact Mass621.25
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESCCO[C@@H](Cc1ccc2c(c1)C=C[C@@H](Cc1ccc(OCc3cccc(F)c3)cc1)O2)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H36FNO6/c1-2-43-36(37(41)40-32(25-45-38(40)42)21-26-7-4-3-5-8-26)23-28-13-18-35-30(19-28)14-17-34(46-35)22-27-11-15-33(16-12-27)44-24-29-9-6-10-31(39)20-29/h3-20,32,34,36H,2,21-25H2,1H3/t32-,34-,36-/m0/s1
InChIKeyYGWZUQKLTSYPKG-MTFQNXCDSA-N
XLogP6.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one (CID 18653188) is (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one is CCO[C@@H](Cc1ccc2c(c1)C=C[C@@H](Cc1ccc(OCc3cccc(F)c3)cc1)O2)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is YGWZUQKLTSYPKG-MTFQNXCDSA-N. The full InChI is InChI=1S/C38H36FNO6/c1-2-43-36(37(41)40-32(25-45-38(40)42)21-26-7-4-3-5-8-26)23-28-13-18-35-30(19-28)14-17-34(46-35)22-27-11-15-33(16-12-27)44-24-29-9-6-10-31(39)20-29/h3-20,32,34,36H,2,21-25H2,1H3/t32-,34-,36-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 621.71 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-ethoxy-3-[(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2H-chromen-6-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18653188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).