4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride

C43H36Cl4N2O7 — CID 161026117

IUPAC4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride
SMILESCc1cc(C)c(C(=O)O)c(OCc2ccccc2)n1.Cc1cc(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)n1.O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H19NO3.C15H15NO3.C7H2Cl4O/c1-15-13-16(2)22-20(24-14-17-9-5-3-6-10-17)19(15)21(23)25-18-11-7-4-8-12-18;1-10-8-11(2)16-14(13(10)15(17)18)19-9-12-6-4-3-5-7-12;8-3-1-4(9)6(7(11)12)5(10)2-3/h3-13H,14H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);1-2H
InChIKeyTYZNTVXMMFBNQB-UHFFFAOYSA-N
MW834.58 g/mol
LogP11.50
Rot. Bonds10

About 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride

4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride (PubChem CID 161026117) has the molecular formula C43H36Cl4N2O7 and a molecular weight of 834.58 g/mol. Its IUPAC name is 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride.

Molecular Properties

Compound Name4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride
PubChem CID161026117
Molecular FormulaC43H36Cl4N2O7
Molecular Weight834.58 g/mol
Exact Mass832.13
IUPAC Name4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride
SMILESCc1cc(C)c(C(=O)O)c(OCc2ccccc2)n1.Cc1cc(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)n1.O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H19NO3.C15H15NO3.C7H2Cl4O/c1-15-13-16(2)22-20(24-14-17-9-5-3-6-10-17)19(15)21(23)25-18-11-7-4-8-12-18;1-10-8-11(2)16-14(13(10)15(17)18)19-9-12-6-4-3-5-7-12;8-3-1-4(9)6(7(11)12)5(10)2-3/h3-13H,14H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);1-2H
InChIKeyTYZNTVXMMFBNQB-UHFFFAOYSA-N
XLogP11.50
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.58
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)ethanone
CID 118546342
N'-hydroxy-4,6-dimethyl-2-phenylmethoxypyridine-3-carboximidamide
CID 61177131
2-(2,4-dichlorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678494
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159161134
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
2-but-3-enoxy-4,6-dimethylpyridine-3-carboxylic acid
CID 61003821
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
CID 161186868
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
2-(2-methoxyphenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678753

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride?
The IUPAC name of 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride (CID 161026117) is 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride.
What is the SMILES notation for 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride?
The canonical SMILES for 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride is Cc1cc(C)c(C(=O)O)c(OCc2ccccc2)n1.Cc1cc(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)n1.O=C(Cl)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride?
The InChIKey is TYZNTVXMMFBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3.C15H15NO3.C7H2Cl4O/c1-15-13-16(2)22-20(24-14-17-9-5-3-6-10-17)19(15)21(23)25-18-11-7-4-8-12-18;1-10-8-11(2)16-14(13(10)15(17)18)19-9-12-6-4-3-5-7-12;8-3-1-4(9)6(7(11)12)5(10)2-3/h3-13H,14H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);1-2H.
What are the key properties of 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride?
4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride has a molecular weight of 834.58 g/mol, XLogP of 11.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylic acid;phenyl 4,6-dimethyl-2-phenylmethoxypyridine-3-carboxylate;2,4,6-trichlorobenzoyl chloride is sourced from PubChem (CID 161026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).