3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid

C18H12O4 — CID 169334403

IUPAC3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
SMILESO=Cc1ccc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)o1
InChIInChI=1S/C18H12O4/c19-11-16-8-9-17(22-16)13-6-4-12(5-7-13)14-2-1-3-15(10-14)18(20)21/h1-11H,(H,20,21)
InChIKeyAUYORWKYQFDPLD-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.12
Rot. Bonds4

About 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid

3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid (PubChem CID 169334403) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
PubChem CID169334403
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
SMILESO=Cc1ccc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)o1
InChIInChI=1S/C18H12O4/c19-11-16-8-9-17(22-16)13-6-4-12(5-7-13)14-2-1-3-15(10-14)18(20)21/h1-11H,(H,20,21)
InChIKeyAUYORWKYQFDPLD-UHFFFAOYSA-N
XLogP4.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
CID 169332078
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893570
3-[4-(furan-2-yl)phenyl]benzoic acid
CID 168527049
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
CID 169332998
5-[3-(4-methylpiperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332252
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
furan;5-phenylfuran-2-carbaldehyde
CID 175007564

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid (CID 169334403) is 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid is O=Cc1ccc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)o1.
What is the InChIKey of 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid?
The InChIKey is AUYORWKYQFDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c19-11-16-8-9-17(22-16)13-6-4-12(5-7-13)14-2-1-3-15(10-14)18(20)21/h1-11H,(H,20,21).
What are the key properties of 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid?
3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 169334403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).