3-(2,4-dichlorobenzoyl)oxybenzoic acid

C14H8Cl2O4 — CID 54854766

IUPAC3-(2,4-dichlorobenzoyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H8Cl2O4/c15-9-4-5-11(12(16)7-9)14(19)20-10-3-1-2-8(6-10)13(17)18/h1-7H,(H,17,18)
InChIKeyPQVVEZPDFYPCII-UHFFFAOYSA-N
MW311.12 g/mol
LogP3.91
Rot. Bonds3

About 3-(2,4-dichlorobenzoyl)oxybenzoic acid

3-(2,4-dichlorobenzoyl)oxybenzoic acid (PubChem CID 54854766) has the molecular formula C14H8Cl2O4 and a molecular weight of 311.12 g/mol. Its IUPAC name is 3-(2,4-dichlorobenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorobenzoyl)oxybenzoic acid
PubChem CID54854766
Molecular FormulaC14H8Cl2O4
Molecular Weight311.12 g/mol
Exact Mass309.98
IUPAC Name3-(2,4-dichlorobenzoyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H8Cl2O4/c15-9-4-5-11(12(16)7-9)14(19)20-10-3-1-2-8(6-10)13(17)18/h1-7H,(H,17,18)
InChIKeyPQVVEZPDFYPCII-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 53.91
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

(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorobenzoyl)oxybenzoic acid?
The IUPAC name of 3-(2,4-dichlorobenzoyl)oxybenzoic acid (CID 54854766) is 3-(2,4-dichlorobenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-(2,4-dichlorobenzoyl)oxybenzoic acid?
The canonical SMILES for 3-(2,4-dichlorobenzoyl)oxybenzoic acid is O=C(O)c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-(2,4-dichlorobenzoyl)oxybenzoic acid?
The InChIKey is PQVVEZPDFYPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4/c15-9-4-5-11(12(16)7-9)14(19)20-10-3-1-2-8(6-10)13(17)18/h1-7H,(H,17,18).
What are the key properties of 3-(2,4-dichlorobenzoyl)oxybenzoic acid?
3-(2,4-dichlorobenzoyl)oxybenzoic acid has a molecular weight of 311.12 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorobenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).