2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide

C31H23FN2O3 — CID 90948413

IUPAC2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cccc(C4=NC(c5ccccc5)CO4)c3)cc12
InChIInChI=1S/C31H23FN2O3/c32-24-12-9-19(10-13-24)15-28-29(30(33)35)25-17-22(11-14-27(25)37-28)21-7-4-8-23(16-21)31-34-26(18-36-31)20-5-2-1-3-6-20/h1-14,16-17,26H,15,18H2,(H2,33,35)
InChIKeyLXRHCZDXSDHEGX-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.45
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 90948413) has the molecular formula C31H23FN2O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID90948413
Molecular FormulaC31H23FN2O3
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cccc(C4=NC(c5ccccc5)CO4)c3)cc12
InChIInChI=1S/C31H23FN2O3/c32-24-12-9-19(10-13-24)15-28-29(30(33)35)25-17-22(11-14-27(25)37-28)21-7-4-8-23(16-21)31-34-26(18-36-31)20-5-2-1-3-6-20/h1-14,16-17,26H,15,18H2,(H2,33,35)
InChIKeyLXRHCZDXSDHEGX-UHFFFAOYSA-N
XLogP6.45
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 90948413) is 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide is NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cccc(C4=NC(c5ccccc5)CO4)c3)cc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is LXRHCZDXSDHEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O3/c32-24-12-9-19(10-13-24)15-28-29(30(33)35)25-17-22(11-14-27(25)37-28)21-7-4-8-23(16-21)31-34-26(18-36-31)20-5-2-1-3-6-20/h1-14,16-17,26H,15,18H2,(H2,33,35).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90948413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).