3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid

C19H14O7 — CID 163073647

IUPAC3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid
SMILESO=C1OC(Cc2cccc(C(=O)O)c2)C(c2cccc(C(=O)O)c2)=C1O
InChIInChI=1S/C19H14O7/c20-16-15(11-4-2-6-13(9-11)18(23)24)14(26-19(16)25)8-10-3-1-5-12(7-10)17(21)22/h1-7,9,14,20H,8H2,(H,21,22)(H,23,24)
InChIKeyATAVEPUKLJDITJ-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.52
Rot. Bonds5

About 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid

3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid (PubChem CID 163073647) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid
PubChem CID163073647
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid
SMILESO=C1OC(Cc2cccc(C(=O)O)c2)C(c2cccc(C(=O)O)c2)=C1O
InChIInChI=1S/C19H14O7/c20-16-15(11-4-2-6-13(9-11)18(23)24)14(26-19(16)25)8-10-3-1-5-12(7-10)17(21)22/h1-7,9,14,20H,8H2,(H,21,22)(H,23,24)
InChIKeyATAVEPUKLJDITJ-UHFFFAOYSA-N
XLogP2.52
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid (CID 163073647) is 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid is O=C1OC(Cc2cccc(C(=O)O)c2)C(c2cccc(C(=O)O)c2)=C1O.
What is the InChIKey of 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid?
The InChIKey is ATAVEPUKLJDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c20-16-15(11-4-2-6-13(9-11)18(23)24)14(26-19(16)25)8-10-3-1-5-12(7-10)17(21)22/h1-7,9,14,20H,8H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid?
3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid has a molecular weight of 354.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-carboxyphenyl)-4-hydroxy-5-oxo-2H-furan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 163073647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).