3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide

C33H28FNO4 — CID 58472927

IUPAC3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(CCO)c4ccccc4)c3)cc12
InChIInChI=1S/C33H28FNO4/c1-2-29(37)31-27-20-24(13-16-30(27)39-32(31)22-11-14-26(34)15-12-22)23-9-6-10-25(19-23)33(38)35-28(17-18-36)21-7-4-3-5-8-21/h3-16,19-20,28,36H,2,17-18H2,1H3,(H,35,38)
InChIKeyRHTIONWWQHZDBU-UHFFFAOYSA-N
MW521.59 g/mol
LogP7.35
Rot. Bonds9

About 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide

3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide (PubChem CID 58472927) has the molecular formula C33H28FNO4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide
PubChem CID58472927
Molecular FormulaC33H28FNO4
Molecular Weight521.59 g/mol
Exact Mass521.20
IUPAC Name3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(CCO)c4ccccc4)c3)cc12
InChIInChI=1S/C33H28FNO4/c1-2-29(37)31-27-20-24(13-16-30(27)39-32(31)22-11-14-26(34)15-12-22)23-9-6-10-25(19-23)33(38)35-28(17-18-36)21-7-4-3-5-8-21/h3-16,19-20,28,36H,2,17-18H2,1H3,(H,35,38)
InChIKeyRHTIONWWQHZDBU-UHFFFAOYSA-N
XLogP7.35
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide
CID 90812780
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686
1-[2-(4-fluorophenyl)-5-[3-(2-pyrazin-2-ylacetyl)phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472569
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-5-[3-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275153
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275277
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide (CID 58472927) is 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(CCO)c4ccccc4)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide?
The InChIKey is RHTIONWWQHZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FNO4/c1-2-29(37)31-27-20-24(13-16-30(27)39-32(31)22-11-14-26(34)15-12-22)23-9-6-10-25(19-23)33(38)35-28(17-18-36)21-7-4-3-5-8-21/h3-16,19-20,28,36H,2,17-18H2,1H3,(H,35,38).
What are the key properties of 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide?
3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide has a molecular weight of 521.59 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxy-1-phenylpropyl)benzamide is sourced from PubChem (CID 58472927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).