N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide

C30H22ClFN2O3 — CID 16817731

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C30H22ClFN2O3/c31-24-17-21(15-16-25(24)32)33-30(36)29-28(22-13-7-8-14-26(22)37-29)34-27(35)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,23H,18H2,(H,33,36)(H,34,35)
InChIKeyVEHBAEBSRDYOFM-UHFFFAOYSA-N
MW512.97 g/mol
LogP7.64
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide (PubChem CID 16817731) has the molecular formula C30H22ClFN2O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide
PubChem CID16817731
Molecular FormulaC30H22ClFN2O3
Molecular Weight512.97 g/mol
Exact Mass512.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C30H22ClFN2O3/c31-24-17-21(15-16-25(24)32)33-30(36)29-28(22-13-7-8-14-26(22)37-29)34-27(35)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,23H,18H2,(H,33,36)(H,34,35)
InChIKeyVEHBAEBSRDYOFM-UHFFFAOYSA-N
XLogP7.64
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide (CID 16817731) is N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide is O=C(CC(c1ccccc1)c1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide?
The InChIKey is VEHBAEBSRDYOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN2O3/c31-24-17-21(15-16-25(24)32)33-30(36)29-28(22-13-7-8-14-26(22)37-29)34-27(35)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,23H,18H2,(H,33,36)(H,34,35).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,3-diphenylpropanoylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16817731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).