4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid

C15H12O5 — CID 89257139

IUPAC4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C15H12O5/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyBYMYHZJSZSTRHL-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.10
Rot. Bonds4

About 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid

4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid (PubChem CID 89257139) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
PubChem CID89257139
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C15H12O5/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyBYMYHZJSZSTRHL-UHFFFAOYSA-N
XLogP2.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
chloro 4-(hydroxymethyl)benzoate
CID 174742184
(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
CID 58225794
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
CID 174277093

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid (CID 89257139) is 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid is O=C(O)c1ccc(OC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid?
The InChIKey is BYMYHZJSZSTRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid?
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 89257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).