[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate

C23H19Cl3O3 — CID 162711731

IUPAC[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate
SMILESCc1ccc(O)c(-c2c(OC(=O)c3c(Cl)cc(Cl)cc3Cl)ccc(C)c2C)c1C
InChIInChI=1S/C23H19Cl3O3/c1-11-5-7-18(27)20(13(11)3)21-14(4)12(2)6-8-19(21)29-23(28)22-16(25)9-15(24)10-17(22)26/h5-10,27H,1-4H3
InChIKeyMTOPEXSKQSJKNL-UHFFFAOYSA-N
MW449.76 g/mol
LogP7.47
Rot. Bonds3

About [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate

[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate (PubChem CID 162711731) has the molecular formula C23H19Cl3O3 and a molecular weight of 449.76 g/mol. Its IUPAC name is [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate
PubChem CID162711731
Molecular FormulaC23H19Cl3O3
Molecular Weight449.76 g/mol
Exact Mass448.04
IUPAC Name[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate
SMILESCc1ccc(O)c(-c2c(OC(=O)c3c(Cl)cc(Cl)cc3Cl)ccc(C)c2C)c1C
InChIInChI=1S/C23H19Cl3O3/c1-11-5-7-18(27)20(13(11)3)21-14(4)12(2)6-8-19(21)29-23(28)22-16(25)9-15(24)10-17(22)26/h5-10,27H,1-4H3
InChIKeyMTOPEXSKQSJKNL-UHFFFAOYSA-N
XLogP7.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.76
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate?
The IUPAC name of [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate (CID 162711731) is [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate.
What is the SMILES notation for [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate?
The canonical SMILES for [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate is Cc1ccc(O)c(-c2c(OC(=O)c3c(Cl)cc(Cl)cc3Cl)ccc(C)c2C)c1C.
What is the InChIKey of [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate?
The InChIKey is MTOPEXSKQSJKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3O3/c1-11-5-7-18(27)20(13(11)3)21-14(4)12(2)6-8-19(21)29-23(28)22-16(25)9-15(24)10-17(22)26/h5-10,27H,1-4H3.
What are the key properties of [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate?
[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate has a molecular weight of 449.76 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate is sourced from PubChem (CID 162711731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).