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

C22H12ClFO4 — CID 88900747

IUPAC2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
SMILESO=Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)O)c3)cc12
InChIInChI=1S/C22H12ClFO4/c23-19-7-3-13(10-17(19)22(26)27)14-4-8-20-16(9-14)18(11-25)21(28-20)12-1-5-15(24)6-2-12/h1-11H,(H,26,27)
InChIKeyKMKBFKTXESWIBJ-UHFFFAOYSA-N
MW394.79 g/mol
LogP6.07
Rot. Bonds4

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

2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid (PubChem CID 88900747) has the molecular formula C22H12ClFO4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
PubChem CID88900747
Molecular FormulaC22H12ClFO4
Molecular Weight394.79 g/mol
Exact Mass394.04
IUPAC Name2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
SMILESO=Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)O)c3)cc12
InChIInChI=1S/C22H12ClFO4/c23-19-7-3-13(10-17(19)22(26)27)14-4-8-20-16(9-14)18(11-25)21(28-20)12-1-5-15(24)6-2-12/h1-11H,(H,26,27)
InChIKeyKMKBFKTXESWIBJ-UHFFFAOYSA-N
XLogP6.07
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.79
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid (CID 88900747) is 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid is O=Cc1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)O)c3)cc12.
What is the InChIKey of 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid?
The InChIKey is KMKBFKTXESWIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFO4/c23-19-7-3-13(10-17(19)22(26)27)14-4-8-20-16(9-14)18(11-25)21(28-20)12-1-5-15(24)6-2-12/h1-11H,(H,26,27).
What are the key properties of 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid?
2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid has a molecular weight of 394.79 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 88900747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).