5-benzyl-2,3,4-trihydroxybenzoic acid

C14H12O5 — CID 175212254

IUPAC5-benzyl-2,3,4-trihydroxybenzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIInChI=1S/C14H12O5/c15-11-9(6-8-4-2-1-3-5-8)7-10(14(18)19)12(16)13(11)17/h1-5,7,15-17H,6H2,(H,18,19)
InChIKeyLKFCEPAXTFSSQC-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.09
Rot. Bonds3

About 5-benzyl-2,3,4-trihydroxybenzoic acid

5-benzyl-2,3,4-trihydroxybenzoic acid (PubChem CID 175212254) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-benzyl-2,3,4-trihydroxybenzoic acid.

Molecular Properties

Compound Name5-benzyl-2,3,4-trihydroxybenzoic acid
PubChem CID175212254
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name5-benzyl-2,3,4-trihydroxybenzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIInChI=1S/C14H12O5/c15-11-9(6-8-4-2-1-3-5-8)7-10(14(18)19)12(16)13(11)17/h1-5,7,15-17H,6H2,(H,18,19)
InChIKeyLKFCEPAXTFSSQC-UHFFFAOYSA-N
XLogP2.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-fluorobenzoic acid
CID 68960960
3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751253
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
3,5-bis[(2-chlorophenyl)methyl]-2-hydroxybenzoic acid
CID 139758970
3-benzyl-4-hydroxy-N,N-dimethylnaphthalene-1-carboxamide
CID 15617916
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
CID 58626406
2-[(2-benzylphenyl)methoxy]benzoic acid
CID 22362973
2-amino-5-benzylbenzoic acid
CID 23538086
(5-benzyl-2,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 19910307
2-(3,5-dibenzyl-2-hydroxyphenyl)acetamide
CID 163237018
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,3,4-trihydroxybenzoic acid?
The IUPAC name of 5-benzyl-2,3,4-trihydroxybenzoic acid (CID 175212254) is 5-benzyl-2,3,4-trihydroxybenzoic acid.
What is the SMILES notation for 5-benzyl-2,3,4-trihydroxybenzoic acid?
The canonical SMILES for 5-benzyl-2,3,4-trihydroxybenzoic acid is O=C(O)c1cc(Cc2ccccc2)c(O)c(O)c1O.
What is the InChIKey of 5-benzyl-2,3,4-trihydroxybenzoic acid?
The InChIKey is LKFCEPAXTFSSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c15-11-9(6-8-4-2-1-3-5-8)7-10(14(18)19)12(16)13(11)17/h1-5,7,15-17H,6H2,(H,18,19).
What are the key properties of 5-benzyl-2,3,4-trihydroxybenzoic acid?
5-benzyl-2,3,4-trihydroxybenzoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,3,4-trihydroxybenzoic acid is sourced from PubChem (CID 175212254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).