(3,4-dichlorophenyl) 2,4-dichlorobenzoate

C13H6Cl4O2 — CID 2805035

IUPAC(3,4-dichlorophenyl) 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H6Cl4O2/c14-7-1-3-9(11(16)5-7)13(18)19-8-2-4-10(15)12(17)6-8/h1-6H
InChIKeyQNXGZZCQPVQOQT-UHFFFAOYSA-N
MW336.00 g/mol
LogP5.52
Rot. Bonds2

About (3,4-dichlorophenyl) 2,4-dichlorobenzoate

(3,4-dichlorophenyl) 2,4-dichlorobenzoate (PubChem CID 2805035) has the molecular formula C13H6Cl4O2 and a molecular weight of 336.00 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2,4-dichlorobenzoate
PubChem CID2805035
Molecular FormulaC13H6Cl4O2
Molecular Weight336.00 g/mol
Exact Mass333.91
IUPAC Name(3,4-dichlorophenyl) 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H6Cl4O2/c14-7-1-3-9(11(16)5-7)13(18)19-8-2-4-10(15)12(17)6-8/h1-6H
InChIKeyQNXGZZCQPVQOQT-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.00
LogP ≤ 55.52
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

3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
(4-methanehydrazonoylphenyl) 2,4-dichlorobenzoate
CID 168530505
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
[4-[(dimethylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3624021
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3952520
(2,6-dimethylpyrimidin-4-yl) 2,4-dichlorobenzoate
CID 1476061
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 2925591
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4182534

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2,4-dichlorobenzoate?
The IUPAC name of (3,4-dichlorophenyl) 2,4-dichlorobenzoate (CID 2805035) is (3,4-dichlorophenyl) 2,4-dichlorobenzoate.
What is the SMILES notation for (3,4-dichlorophenyl) 2,4-dichlorobenzoate?
The canonical SMILES for (3,4-dichlorophenyl) 2,4-dichlorobenzoate is O=C(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3,4-dichlorophenyl) 2,4-dichlorobenzoate?
The InChIKey is QNXGZZCQPVQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O2/c14-7-1-3-9(11(16)5-7)13(18)19-8-2-4-10(15)12(17)6-8/h1-6H.
What are the key properties of (3,4-dichlorophenyl) 2,4-dichlorobenzoate?
(3,4-dichlorophenyl) 2,4-dichlorobenzoate has a molecular weight of 336.00 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2,4-dichlorobenzoate is sourced from PubChem (CID 2805035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).