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

C25H18ClFO4 — CID 58472850

IUPAC4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(C)cc3Cl)cc12
InChIInChI=1S/C25H18ClFO4/c1-3-21(28)23-19-11-15(18-12-17(25(29)30)13(2)10-20(18)26)6-9-22(19)31-24(23)14-4-7-16(27)8-5-14/h4-12H,3H2,1-2H3,(H,29,30)
InChIKeyRPQKEFOPTDHZJY-UHFFFAOYSA-N
MW436.87 g/mol
LogP7.16
Rot. Bonds5

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

4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid (PubChem CID 58472850) has the molecular formula C25H18ClFO4 and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid
PubChem CID58472850
Molecular FormulaC25H18ClFO4
Molecular Weight436.87 g/mol
Exact Mass436.09
IUPAC Name4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(C)cc3Cl)cc12
InChIInChI=1S/C25H18ClFO4/c1-3-21(28)23-19-11-15(18-12-17(25(29)30)13(2)10-20(18)26)6-9-22(19)31-24(23)14-4-7-16(27)8-5-14/h4-12H,3H2,1-2H3,(H,29,30)
InChIKeyRPQKEFOPTDHZJY-UHFFFAOYSA-N
XLogP7.16
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid?
The IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid (CID 58472850) is 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(C)cc3Cl)cc12.
What is the InChIKey of 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid?
The InChIKey is RPQKEFOPTDHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFO4/c1-3-21(28)23-19-11-15(18-12-17(25(29)30)13(2)10-20(18)26)6-9-22(19)31-24(23)14-4-7-16(27)8-5-14/h4-12H,3H2,1-2H3,(H,29,30).
What are the key properties of 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid?
4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid has a molecular weight of 436.87 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).