5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H25ClFNO3 — CID 58472622

IUPAC5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(c5ccc(Cl)cc5)CC4)c3)cc12
InChIInChI=1S/C33H25ClFNO3/c1-36-32(38)30-27-18-22(7-14-29(27)39-31(30)20-5-12-26(35)13-6-20)21-3-2-4-23(17-21)28(37)19-33(15-16-33)24-8-10-25(34)11-9-24/h2-14,17-18H,15-16,19H2,1H3,(H,36,38)
InChIKeyVDVVBSYEBTYIHC-UHFFFAOYSA-N
MW538.02 g/mol
LogP8.22
Rot. Bonds7

About 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472622) has the molecular formula C33H25ClFNO3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID58472622
Molecular FormulaC33H25ClFNO3
Molecular Weight538.02 g/mol
Exact Mass537.15
IUPAC Name5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(c5ccc(Cl)cc5)CC4)c3)cc12
InChIInChI=1S/C33H25ClFNO3/c1-36-32(38)30-27-18-22(7-14-29(27)39-31(30)20-5-12-26(35)13-6-20)21-3-2-4-23(17-21)28(37)19-33(15-16-33)24-8-10-25(34)11-9-24/h2-14,17-18H,15-16,19H2,1H3,(H,36,38)
InChIKeyVDVVBSYEBTYIHC-UHFFFAOYSA-N
XLogP8.22
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472622) is 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(c5ccc(Cl)cc5)CC4)c3)cc12.
What is the InChIKey of 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is VDVVBSYEBTYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFNO3/c1-36-32(38)30-27-18-22(7-14-29(27)39-31(30)20-5-12-26(35)13-6-20)21-3-2-4-23(17-21)28(37)19-33(15-16-33)24-8-10-25(34)11-9-24/h2-14,17-18H,15-16,19H2,1H3,(H,36,38).
What are the key properties of 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).