3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid

C18H11ClO4 — CID 2818675

IUPAC3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccccc2cc1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C18H11ClO4/c19-14-7-3-6-13(8-14)18(22)23-16-10-12-5-2-1-4-11(12)9-15(16)17(20)21/h1-10H,(H,20,21)
InChIKeyADUPKHUJDTXYHE-UHFFFAOYSA-N
MW326.74 g/mol
LogP4.41
Rot. Bonds3

About 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid

3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid (PubChem CID 2818675) has the molecular formula C18H11ClO4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
PubChem CID2818675
Molecular FormulaC18H11ClO4
Molecular Weight326.74 g/mol
Exact Mass326.03
IUPAC Name3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccccc2cc1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C18H11ClO4/c19-14-7-3-6-13(8-14)18(22)23-16-10-12-5-2-1-4-11(12)9-15(16)17(20)21/h1-10H,(H,20,21)
InChIKeyADUPKHUJDTXYHE-UHFFFAOYSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
3-(3-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 54032233
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
CID 21455213
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
methyl 3-(3-fluorobenzoyl)oxynaphthalene-2-carboxylate
CID 8911360
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid (CID 2818675) is 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid is O=C(Oc1cc2ccccc2cc1C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid?
The InChIKey is ADUPKHUJDTXYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO4/c19-14-7-3-6-13(8-14)18(22)23-16-10-12-5-2-1-4-11(12)9-15(16)17(20)21/h1-10H,(H,20,21).
What are the key properties of 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid?
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid has a molecular weight of 326.74 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 2818675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).