3-benzoyloxynaphthalene-1,8-dicarboxylic acid

C19H12O6 — CID 142730632

IUPAC3-benzoyloxynaphthalene-1,8-dicarboxylic acid
SMILESO=C(Oc1cc(C(=O)O)c2c(C(=O)O)cccc2c1)c1ccccc1
InChIInChI=1S/C19H12O6/c20-17(21)14-8-4-7-12-9-13(10-15(16(12)14)18(22)23)25-19(24)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyYQFKTOVYLUAKEU-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.46
Rot. Bonds4

About 3-benzoyloxynaphthalene-1,8-dicarboxylic acid

3-benzoyloxynaphthalene-1,8-dicarboxylic acid (PubChem CID 142730632) has the molecular formula C19H12O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-benzoyloxynaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name3-benzoyloxynaphthalene-1,8-dicarboxylic acid
PubChem CID142730632
Molecular FormulaC19H12O6
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name3-benzoyloxynaphthalene-1,8-dicarboxylic acid
SMILESO=C(Oc1cc(C(=O)O)c2c(C(=O)O)cccc2c1)c1ccccc1
InChIInChI=1S/C19H12O6/c20-17(21)14-8-4-7-12-9-13(10-15(16(12)14)18(22)23)25-19(24)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyYQFKTOVYLUAKEU-UHFFFAOYSA-N
XLogP3.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzoyloxynaphthalene-1,8-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
4-benzoylperoxyphthalic acid
CID 174687736
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
CID 70139665
CID 70139665

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxynaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 3-benzoyloxynaphthalene-1,8-dicarboxylic acid (CID 142730632) is 3-benzoyloxynaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 3-benzoyloxynaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 3-benzoyloxynaphthalene-1,8-dicarboxylic acid is O=C(Oc1cc(C(=O)O)c2c(C(=O)O)cccc2c1)c1ccccc1.
What is the InChIKey of 3-benzoyloxynaphthalene-1,8-dicarboxylic acid?
The InChIKey is YQFKTOVYLUAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O6/c20-17(21)14-8-4-7-12-9-13(10-15(16(12)14)18(22)23)25-19(24)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 3-benzoyloxynaphthalene-1,8-dicarboxylic acid?
3-benzoyloxynaphthalene-1,8-dicarboxylic acid has a molecular weight of 336.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxynaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 142730632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).