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

C24H16ClFO4 — CID 58472525

IUPAC4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3Cl)cc12
InChIInChI=1S/C24H16ClFO4/c1-2-20(27)22-18-11-14(17-12-15(24(28)29)5-9-19(17)25)6-10-21(18)30-23(22)13-3-7-16(26)8-4-13/h3-12H,2H2,1H3,(H,28,29)
InChIKeyJOMCWLHUGKISAV-UHFFFAOYSA-N
MW422.84 g/mol
LogP6.85
Rot. Bonds5

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

4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid (PubChem CID 58472525) has the molecular formula C24H16ClFO4 and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
PubChem CID58472525
Molecular FormulaC24H16ClFO4
Molecular Weight422.84 g/mol
Exact Mass422.07
IUPAC Name4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3Cl)cc12
InChIInChI=1S/C24H16ClFO4/c1-2-20(27)22-18-11-14(17-12-15(24(28)29)5-9-19(17)25)6-10-21(18)30-23(22)13-3-7-16(26)8-4-13/h3-12H,2H2,1H3,(H,28,29)
InChIKeyJOMCWLHUGKISAV-UHFFFAOYSA-N
XLogP6.85
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid (CID 58472525) is 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3Cl)cc12.
What is the InChIKey of 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The InChIKey is JOMCWLHUGKISAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFO4/c1-2-20(27)22-18-11-14(17-12-15(24(28)29)5-9-19(17)25)6-10-21(18)30-23(22)13-3-7-16(26)8-4-13/h3-12H,2H2,1H3,(H,28,29).
What are the key properties of 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid has a molecular weight of 422.84 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 58472525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).