2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide

C33H29FN2O3 — CID 91291082

IUPAC2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc(-c2ccccc2)c1
InChIInChI=1S/C33H29FN2O3/c1-20(2)19-36-33(38)26-16-22(15-25(18-26)23-6-4-3-5-7-23)14-21-8-13-29-28(17-21)30(32(35)37)31(39-29)24-9-11-27(34)12-10-24/h3-13,15-18,20H,14,19H2,1-2H3,(H2,35,37)(H,36,38)
InChIKeyOXQGXNSIKBPVTN-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.98
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91291082) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91291082
Molecular FormulaC33H29FN2O3
Molecular Weight520.60 g/mol
Exact Mass520.22
IUPAC Name2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc(-c2ccccc2)c1
InChIInChI=1S/C33H29FN2O3/c1-20(2)19-36-33(38)26-16-22(15-25(18-26)23-6-4-3-5-7-23)14-21-8-13-29-28(17-21)30(32(35)37)31(39-29)24-9-11-27(34)12-10-24/h3-13,15-18,20H,14,19H2,1-2H3,(H2,35,37)(H,36,38)
InChIKeyOXQGXNSIKBPVTN-UHFFFAOYSA-N
XLogP6.98
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide (CID 91291082) is 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is OXQGXNSIKBPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c1-20(2)19-36-33(38)26-16-22(15-25(18-26)23-6-4-3-5-7-23)14-21-8-13-29-28(17-21)30(32(35)37)31(39-29)24-9-11-27(34)12-10-24/h3-13,15-18,20H,14,19H2,1-2H3,(H2,35,37)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91291082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).