(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

C15H11Cl4NO3 — CID 7628172

IUPAC(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H11Cl4NO3/c1-7-3-4-9(22-2)8(5-7)6-23-15(21)13-11(17)10(16)12(18)14(19)20-13/h3-5H,6H2,1-2H3
InChIKeyGDBVJZPCURYQKL-UHFFFAOYSA-N
MW395.07 g/mol
LogP5.37
Rot. Bonds4

About (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 7628172) has the molecular formula C15H11Cl4NO3 and a molecular weight of 395.07 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID7628172
Molecular FormulaC15H11Cl4NO3
Molecular Weight395.07 g/mol
Exact Mass392.95
IUPAC Name(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H11Cl4NO3/c1-7-3-4-9(22-2)8(5-7)6-23-15(21)13-11(17)10(16)12(18)14(19)20-13/h3-5H,6H2,1-2H3
InChIKeyGDBVJZPCURYQKL-UHFFFAOYSA-N
XLogP5.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.07
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788
(2-methoxy-5-methylphenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 62162231
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
(2-methoxy-5-methylphenyl)methyl 2,4-dihydroxybenzoate
CID 8954351
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
(2-methoxy-5-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501206
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(2-methoxy-5-methylphenyl)methyl 2-acetamido-3-methylbenzoate
CID 18169991
(2-methoxy-5-methylphenyl)methyl 2-phenoxypyridine-3-carboxylate
CID 18197147

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 7628172) is (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is COc1ccc(C)cc1COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is GDBVJZPCURYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4NO3/c1-7-3-4-9(22-2)8(5-7)6-23-15(21)13-11(17)10(16)12(18)14(19)20-13/h3-5H,6H2,1-2H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 395.07 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 7628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).