1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one

C29H26F2O3 — CID 58472571

IUPAC1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(F)c(C(=O)CC(C)(C)C)c3)cc12
InChIInChI=1S/C29H26F2O3/c1-5-24(32)27-22-15-19(9-13-26(22)34-28(27)17-6-10-20(30)11-7-17)18-8-12-23(31)21(14-18)25(33)16-29(2,3)4/h6-15H,5,16H2,1-4H3
InChIKeyIZGDNCCPCGUDKK-UHFFFAOYSA-N
MW460.52 g/mol
LogP8.26
Rot. Bonds6

About 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one

1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one (PubChem CID 58472571) has the molecular formula C29H26F2O3 and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one
PubChem CID58472571
Molecular FormulaC29H26F2O3
Molecular Weight460.52 g/mol
Exact Mass460.19
IUPAC Name1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(F)c(C(=O)CC(C)(C)C)c3)cc12
InChIInChI=1S/C29H26F2O3/c1-5-24(32)27-22-15-19(9-13-26(22)34-28(27)17-6-10-20(30)11-7-17)18-8-12-23(31)21(14-18)25(33)16-29(2,3)4/h6-15H,5,16H2,1-4H3
InChIKeyIZGDNCCPCGUDKK-UHFFFAOYSA-N
XLogP8.26
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
CID 58472772
1-[2-(4-fluorophenyl)-5-[3-(2-pyrazin-2-ylacetyl)phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472569
1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472857
methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 162173898
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide
CID 58472927
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005
1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 58472641
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472524

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one (CID 58472571) is 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(F)c(C(=O)CC(C)(C)C)c3)cc12.
What is the InChIKey of 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is IZGDNCCPCGUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2O3/c1-5-24(32)27-22-15-19(9-13-26(22)34-28(27)17-6-10-20(30)11-7-17)18-8-12-23(31)21(14-18)25(33)16-29(2,3)4/h6-15H,5,16H2,1-4H3.
What are the key properties of 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one?
1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 460.52 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58472571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).