5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C28H25ClFNO3 — CID 58472976

IUPAC5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(Cl)cc(C(=O)CCC(C)C)c3)cc12
InChIInChI=1S/C28H25ClFNO3/c1-16(2)4-10-24(32)20-12-19(13-21(29)14-20)18-7-11-25-23(15-18)26(28(33)31-3)27(34-25)17-5-8-22(30)9-6-17/h5-9,11-16H,4,10H2,1-3H3,(H,31,33)
InChIKeyMEYHZDIPLFXUBX-UHFFFAOYSA-N
MW477.96 g/mol
LogP7.54
Rot. Bonds7

About 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472976) has the molecular formula C28H25ClFNO3 and a molecular weight of 477.96 g/mol. Its IUPAC name is 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID58472976
Molecular FormulaC28H25ClFNO3
Molecular Weight477.96 g/mol
Exact Mass477.15
IUPAC Name5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(Cl)cc(C(=O)CCC(C)C)c3)cc12
InChIInChI=1S/C28H25ClFNO3/c1-16(2)4-10-24(32)20-12-19(13-21(29)14-20)18-7-11-25-23(15-18)26(28(33)31-3)27(34-25)17-5-8-22(30)9-6-17/h5-9,11-16H,4,10H2,1-3H3,(H,31,33)
InChIKeyMEYHZDIPLFXUBX-UHFFFAOYSA-N
XLogP7.54
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472976) is 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(Cl)cc(C(=O)CCC(C)C)c3)cc12.
What is the InChIKey of 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is MEYHZDIPLFXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO3/c1-16(2)4-10-24(32)20-12-19(13-21(29)14-20)18-7-11-25-23(15-18)26(28(33)31-3)27(34-25)17-5-8-22(30)9-6-17/h5-9,11-16H,4,10H2,1-3H3,(H,31,33).
What are the key properties of 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).