2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid

C31H22ClFO4 — CID 58472547

IUPAC2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(-c4ccccc4Cl)cc3C)cc12
InChIInChI=1S/C31H22ClFO4/c1-3-27(34)29-25-15-19(10-13-28(25)37-30(29)18-8-11-20(33)12-9-18)22-16-24(31(35)36)23(14-17(22)2)21-6-4-5-7-26(21)32/h4-16H,3H2,1-2H3,(H,35,36)
InChIKeyXMRTWMAWCZLMGV-UHFFFAOYSA-N
MW512.96 g/mol
LogP8.83
Rot. Bonds6

About 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid

2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid (PubChem CID 58472547) has the molecular formula C31H22ClFO4 and a molecular weight of 512.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid
PubChem CID58472547
Molecular FormulaC31H22ClFO4
Molecular Weight512.96 g/mol
Exact Mass512.12
IUPAC Name2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(-c4ccccc4Cl)cc3C)cc12
InChIInChI=1S/C31H22ClFO4/c1-3-27(34)29-25-15-19(10-13-28(25)37-30(29)18-8-11-20(33)12-9-18)22-16-24(31(35)36)23(14-17(22)2)21-6-4-5-7-26(21)32/h4-16H,3H2,1-2H3,(H,35,36)
InChIKeyXMRTWMAWCZLMGV-UHFFFAOYSA-N
XLogP8.83
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid?
The IUPAC name of 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid (CID 58472547) is 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(-c4ccccc4Cl)cc3C)cc12.
What is the InChIKey of 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid?
The InChIKey is XMRTWMAWCZLMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFO4/c1-3-27(34)29-25-15-19(10-13-28(25)37-30(29)18-8-11-20(33)12-9-18)22-16-24(31(35)36)23(14-17(22)2)21-6-4-5-7-26(21)32/h4-16H,3H2,1-2H3,(H,35,36).
What are the key properties of 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid?
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid has a molecular weight of 512.96 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 58472547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).