benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

C30H24FNO4 — CID 58510312

IUPACbenzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](c2ccccc2)OC(=O)[C@]1(Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H24FNO4/c31-26-18-16-22(17-19-26)20-30(25-14-8-3-9-15-25)28(33)36-27(24-12-6-2-7-13-24)32(30)29(34)35-21-23-10-4-1-5-11-23/h1-19,27H,20-21H2/t27-,30-/m0/s1
InChIKeyFHIVNDGGWXXGOW-FIBWVYCGSA-N
MW481.52 g/mol
LogP6.16
Rot. Bonds6

About benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58510312) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
PubChem CID58510312
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Namebenzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](c2ccccc2)OC(=O)[C@]1(Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H24FNO4/c31-26-18-16-22(17-19-26)20-30(25-14-8-3-9-15-25)28(33)36-27(24-12-6-2-7-13-24)32(30)29(34)35-21-23-10-4-1-5-11-23/h1-19,27H,20-21H2/t27-,30-/m0/s1
InChIKeyFHIVNDGGWXXGOW-FIBWVYCGSA-N
XLogP6.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (CID 58510312) is benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is O=C(OCc1ccccc1)N1[C@H](c2ccccc2)OC(=O)[C@]1(Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FHIVNDGGWXXGOW-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H24FNO4/c31-26-18-16-22(17-19-26)20-30(25-14-8-3-9-15-25)28(33)36-27(24-12-6-2-7-13-24)32(30)29(34)35-21-23-10-4-1-5-11-23/h1-19,27H,20-21H2/t27-,30-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58510312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).