1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C35H29FO3 — CID 58472524

IUPAC1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccc5)CC4)ccc3C)cc12
InChIInChI=1S/C35H29FO3/c1-3-30(37)33-29-19-24(13-16-32(29)39-34(33)23-11-14-27(36)15-12-23)28-20-25(10-9-22(28)2)31(38)21-35(17-18-35)26-7-5-4-6-8-26/h4-16,19-20H,3,17-18,21H2,1-2H3
InChIKeyBVMGALJLUHWDDH-UHFFFAOYSA-N
MW516.61 g/mol
LogP9.11
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472524) has the molecular formula C35H29FO3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID58472524
Molecular FormulaC35H29FO3
Molecular Weight516.61 g/mol
Exact Mass516.21
IUPAC Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccc5)CC4)ccc3C)cc12
InChIInChI=1S/C35H29FO3/c1-3-30(37)33-29-19-24(13-16-32(29)39-34(33)23-11-14-27(36)15-12-23)28-20-25(10-9-22(28)2)31(38)21-35(17-18-35)26-7-5-4-6-8-26/h4-16,19-20H,3,17-18,21H2,1-2H3
InChIKeyBVMGALJLUHWDDH-UHFFFAOYSA-N
XLogP9.11
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472814
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(5-methyl-1,3-oxazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472597
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472849
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686
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
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 159365524
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
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(5-fluoropyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472886
1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472524) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccc5)CC4)ccc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is BVMGALJLUHWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FO3/c1-3-30(37)33-29-19-24(13-16-32(29)39-34(33)23-11-14-27(36)15-12-23)28-20-25(10-9-22(28)2)31(38)21-35(17-18-35)26-7-5-4-6-8-26/h4-16,19-20H,3,17-18,21H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 516.61 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).