methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate

C16H12Cl3N3O2 — CID 22388013

IUPACmethyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3O2/c1-8-20-15-12(6-5-11(21-15)16(23)24-2)22(8)7-9-3-4-10(17)14(19)13(9)18/h3-6H,7H2,1-2H3
InChIKeyXXOIXOQPNCXXHZ-UHFFFAOYSA-N
MW384.65 g/mol
LogP4.53
Rot. Bonds3

About methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 22388013) has the molecular formula C16H12Cl3N3O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID22388013
Molecular FormulaC16H12Cl3N3O2
Molecular Weight384.65 g/mol
Exact Mass383.00
IUPAC Namemethyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3O2/c1-8-20-15-12(6-5-11(21-15)16(23)24-2)22(8)7-9-3-4-10(17)14(19)13(9)18/h3-6H,7H2,1-2H3
InChIKeyXXOIXOQPNCXXHZ-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 22388013) is methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is XXOIXOQPNCXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O2/c1-8-20-15-12(6-5-11(21-15)16(23)24-2)22(8)7-9-3-4-10(17)14(19)13(9)18/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate?
methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 384.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[(2,3,4-trichlorophenyl)methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 22388013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).