3-benzoyloxynaphthalene-2-carboxylic acid

C18H12O4 — CID 122422242

IUPAC3-benzoyloxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccccc2cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12O4/c19-17(20)15-10-13-8-4-5-9-14(13)11-16(15)22-18(21)12-6-2-1-3-7-12/h1-11H,(H,19,20)
InChIKeyIPKVSHBZZVIHFR-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.76
Rot. Bonds3

About 3-benzoyloxynaphthalene-2-carboxylic acid

3-benzoyloxynaphthalene-2-carboxylic acid (PubChem CID 122422242) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-benzoyloxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoyloxynaphthalene-2-carboxylic acid
PubChem CID122422242
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name3-benzoyloxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccccc2cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12O4/c19-17(20)15-10-13-8-4-5-9-14(13)11-16(15)22-18(21)12-6-2-1-3-7-12/h1-11H,(H,19,20)
InChIKeyIPKVSHBZZVIHFR-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-benzoyloxynaphthalene-2-carboxylic acid (CID 122422242) is 3-benzoyloxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-benzoyloxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-benzoyloxynaphthalene-2-carboxylic acid is O=C(Oc1cc2ccccc2cc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzoyloxynaphthalene-2-carboxylic acid?
The InChIKey is IPKVSHBZZVIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c19-17(20)15-10-13-8-4-5-9-14(13)11-16(15)22-18(21)12-6-2-1-3-7-12/h1-11H,(H,19,20).
What are the key properties of 3-benzoyloxynaphthalene-2-carboxylic acid?
3-benzoyloxynaphthalene-2-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 122422242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).