5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide

C32H33FN2O3 — CID 129090734

IUPAC5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide
SMILESC=CCCNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(C)cc4)oc3cc2CCC)c(C)cc1F
InChIInChI=1S/C32H33FN2O3/c1-6-8-14-35-31(36)25-17-23(20(4)15-27(25)33)24-18-26-28(16-22(24)9-7-2)38-30(29(26)32(37)34-5)21-12-10-19(3)11-13-21/h6,10-13,15-18H,1,7-9,14H2,2-5H3,(H,34,37)(H,35,36)
InChIKeyIDSZKTKYOOLVFH-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.14
Rot. Bonds9

About 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide

5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide (PubChem CID 129090734) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide
PubChem CID129090734
Molecular FormulaC32H33FN2O3
Molecular Weight512.63 g/mol
Exact Mass512.25
IUPAC Name5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide
SMILESC=CCCNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(C)cc4)oc3cc2CCC)c(C)cc1F
InChIInChI=1S/C32H33FN2O3/c1-6-8-14-35-31(36)25-17-23(20(4)15-27(25)33)24-18-26-28(16-22(24)9-7-2)38-30(29(26)32(37)34-5)21-12-10-19(3)11-13-21/h6,10-13,15-18H,1,7-9,14H2,2-5H3,(H,34,37)(H,35,36)
InChIKeyIDSZKTKYOOLVFH-UHFFFAOYSA-N
XLogP7.14
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 85470247
5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 158796367
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
CID 130347317
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144727263
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245

Frequently Asked Questions

What is the IUPAC name of 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide (CID 129090734) is 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide is C=CCCNC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(C)cc4)oc3cc2CCC)c(C)cc1F.
What is the InChIKey of 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide?
The InChIKey is IDSZKTKYOOLVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-6-8-14-35-31(36)25-17-23(20(4)15-27(25)33)24-18-26-28(16-22(24)9-7-2)38-30(29(26)32(37)34-5)21-12-10-19(3)11-13-21/h6,10-13,15-18H,1,7-9,14H2,2-5H3,(H,34,37)(H,35,36).
What are the key properties of 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide?
5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).