benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate

C25H20FNO4 — CID 134961728

IUPACbenzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate
SMILESO=C1C=C[C@@](c2ccccc2)([C@@H](NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C25H20FNO4/c26-21-13-11-19(12-14-21)23(27-24(29)30-17-18-7-3-1-4-8-18)25(16-15-22(28)31-25)20-9-5-2-6-10-20/h1-16,23H,17H2,(H,27,29)/t23-,25+/m0/s1
InChIKeyVGUJMYIHMDPFGJ-UKILVPOCSA-N
MW417.44 g/mol
LogP4.80
Rot. Bonds6

About benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate

benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate (PubChem CID 134961728) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate
PubChem CID134961728
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Namebenzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate
SMILESO=C1C=C[C@@](c2ccccc2)([C@@H](NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C25H20FNO4/c26-21-13-11-19(12-14-21)23(27-24(29)30-17-18-7-3-1-4-8-18)25(16-15-22(28)31-25)20-9-5-2-6-10-20/h1-16,23H,17H2,(H,27,29)/t23-,25+/m0/s1
InChIKeyVGUJMYIHMDPFGJ-UKILVPOCSA-N
XLogP4.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate (CID 134961728) is benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate is O=C1C=C[C@@](c2ccccc2)([C@@H](NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1.
What is the InChIKey of benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate?
The InChIKey is VGUJMYIHMDPFGJ-UKILVPOCSA-N. The full InChI is InChI=1S/C25H20FNO4/c26-21-13-11-19(12-14-21)23(27-24(29)30-17-18-7-3-1-4-8-18)25(16-15-22(28)31-25)20-9-5-2-6-10-20/h1-16,23H,17H2,(H,27,29)/t23-,25+/m0/s1.
What are the key properties of benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate?
benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate has a molecular weight of 417.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(4-fluorophenyl)-[(2R)-5-oxo-2-phenylfuran-2-yl]methyl]carbamate is sourced from PubChem (CID 134961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).