(2,4-dichlorophenyl) 3-chlorobenzoate

C13H7Cl3O2 — CID 23011226

IUPAC(2,4-dichlorophenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-9-3-1-2-8(6-9)13(17)18-12-5-4-10(15)7-11(12)16/h1-7H
InChIKeySAHNISANRAUYRS-UHFFFAOYSA-N
MW301.56 g/mol
LogP4.87
Rot. Bonds2

About (2,4-dichlorophenyl) 3-chlorobenzoate

(2,4-dichlorophenyl) 3-chlorobenzoate (PubChem CID 23011226) has the molecular formula C13H7Cl3O2 and a molecular weight of 301.56 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 3-chlorobenzoate
PubChem CID23011226
Molecular FormulaC13H7Cl3O2
Molecular Weight301.56 g/mol
Exact Mass299.95
IUPAC Name(2,4-dichlorophenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-9-3-1-2-8(6-9)13(17)18-12-5-4-10(15)7-11(12)16/h1-7H
InChIKeySAHNISANRAUYRS-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
CID 21455213
1-O-(3-chlorophenyl) 4-O-(2,4-dichlorophenyl) (E)-but-2-enedioate
CID 91734070
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 3-chlorobenzoate?
The IUPAC name of (2,4-dichlorophenyl) 3-chlorobenzoate (CID 23011226) is (2,4-dichlorophenyl) 3-chlorobenzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 3-chlorobenzoate?
The canonical SMILES for (2,4-dichlorophenyl) 3-chlorobenzoate is O=C(Oc1ccc(Cl)cc1Cl)c1cccc(Cl)c1.
What is the InChIKey of (2,4-dichlorophenyl) 3-chlorobenzoate?
The InChIKey is SAHNISANRAUYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2/c14-9-3-1-2-8(6-9)13(17)18-12-5-4-10(15)7-11(12)16/h1-7H.
What are the key properties of (2,4-dichlorophenyl) 3-chlorobenzoate?
(2,4-dichlorophenyl) 3-chlorobenzoate has a molecular weight of 301.56 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 3-chlorobenzoate is sourced from PubChem (CID 23011226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).