(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate

C16H12Cl2O3 — CID 129451503

IUPAC(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
SMILESCc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H12Cl2O3/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3
InChIKeyLXODKPHWATULAI-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.56
Rot. Bonds3

About (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate

(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate (PubChem CID 129451503) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
PubChem CID129451503
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
SMILESCc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H12Cl2O3/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3
InChIKeyLXODKPHWATULAI-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
2-chlorobenzoyl chloride;iron;1,2-xylene
CID 174484183
[4-(2-chlorobenzoyl)-3,5-dimethylphenyl]-(2-chlorophenyl)methanone
CID 25138990
(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
CID 4766801
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
(2-chlorophenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65299171
(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
CID 118229923

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate?
The IUPAC name of (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate (CID 129451503) is (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate.
What is the SMILES notation for (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate?
The canonical SMILES for (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate is Cc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate?
The InChIKey is LXODKPHWATULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3.
What are the key properties of (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate?
(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate has a molecular weight of 323.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate is sourced from PubChem (CID 129451503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).