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

C24H15ClF2O4 — CID 58472549

IUPAC4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(F)cc3Cl)cc12
InChIInChI=1S/C24H15ClF2O4/c1-2-20(28)22-17-9-13(15-10-16(24(29)30)19(27)11-18(15)25)5-8-21(17)31-23(22)12-3-6-14(26)7-4-12/h3-11H,2H2,1H3,(H,29,30)
InChIKeySNNLSLZTTSSYCJ-UHFFFAOYSA-N
MW440.83 g/mol
LogP6.99
Rot. Bonds5

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

4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid (PubChem CID 58472549) has the molecular formula C24H15ClF2O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
PubChem CID58472549
Molecular FormulaC24H15ClF2O4
Molecular Weight440.83 g/mol
Exact Mass440.06
IUPAC Name4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(F)cc3Cl)cc12
InChIInChI=1S/C24H15ClF2O4/c1-2-20(28)22-17-9-13(15-10-16(24(29)30)19(27)11-18(15)25)5-8-21(17)31-23(22)12-3-6-14(26)7-4-12/h3-11H,2H2,1H3,(H,29,30)
InChIKeySNNLSLZTTSSYCJ-UHFFFAOYSA-N
XLogP6.99
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid (CID 58472549) is 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)c(F)cc3Cl)cc12.
What is the InChIKey of 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The InChIKey is SNNLSLZTTSSYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2O4/c1-2-20(28)22-17-9-13(15-10-16(24(29)30)19(27)11-18(15)25)5-8-21(17)31-23(22)12-3-6-14(26)7-4-12/h3-11H,2H2,1H3,(H,29,30).
What are the key properties of 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid has a molecular weight of 440.83 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 58472549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).