4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid

C22H14O6 — CID 2832090

IUPAC4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H14O6/c23-19(24)13-5-9-15(10-6-13)22(16-11-7-14(8-12-16)20(25)26)18-4-2-1-3-17(18)21(27)28-22/h1-12H,(H,23,24)(H,25,26)
InChIKeyCEPYVIYDCXDLEE-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.55
Rot. Bonds4

About 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid

4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid (PubChem CID 2832090) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid
PubChem CID2832090
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H14O6/c23-19(24)13-5-9-15(10-6-13)22(16-11-7-14(8-12-16)20(25)26)18-4-2-1-3-17(18)21(27)28-22/h1-12H,(H,23,24)(H,25,26)
InChIKeyCEPYVIYDCXDLEE-UHFFFAOYSA-N
XLogP3.55
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid (CID 2832090) is 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid is O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid?
The InChIKey is CEPYVIYDCXDLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c23-19(24)13-5-9-15(10-6-13)22(16-11-7-14(8-12-16)20(25)26)18-4-2-1-3-17(18)21(27)28-22/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid is sourced from PubChem (CID 2832090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).