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

C13H6Cl4O2 — CID 3119453

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

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

(2,4-dichlorophenyl) 2,4-dichlorobenzoate (PubChem CID 3119453) has the molecular formula C13H6Cl4O2 and a molecular weight of 336.00 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2,4-dichlorobenzoate
PubChem CID3119453
Molecular FormulaC13H6Cl4O2
Molecular Weight336.00 g/mol
Exact Mass333.91
IUPAC Name(2,4-dichlorophenyl) 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H6Cl4O2/c14-7-1-3-9(10(16)5-7)13(18)19-12-4-2-8(15)6-11(12)17/h1-6H
InChIKeySAZLCOPORPECEL-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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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2,4-dichlorobenzoate?
The IUPAC name of (2,4-dichlorophenyl) 2,4-dichlorobenzoate (CID 3119453) is (2,4-dichlorophenyl) 2,4-dichlorobenzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 2,4-dichlorobenzoate?
The canonical SMILES for (2,4-dichlorophenyl) 2,4-dichlorobenzoate is O=C(Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl) 2,4-dichlorobenzoate?
The InChIKey is SAZLCOPORPECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O2/c14-7-1-3-9(10(16)5-7)13(18)19-12-4-2-8(15)6-11(12)17/h1-6H.
What are the key properties of (2,4-dichlorophenyl) 2,4-dichlorobenzoate?
(2,4-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 (2,4-dichlorophenyl) 2,4-dichlorobenzoate is sourced from PubChem (CID 3119453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).