tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate

C19H22ClNO3 — CID 118028803

IUPACtert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate
SMILESCOc1ncc(-c2c(C)cc(C(=O)OC(C)(C)C)cc2C)cc1Cl
InChIInChI=1S/C19H22ClNO3/c1-11-7-13(18(22)24-19(3,4)5)8-12(2)16(11)14-9-15(20)17(23-6)21-10-14/h7-10H,1-6H3
InChIKeyHSJCAVYESNIXQG-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate

tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate (PubChem CID 118028803) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate
PubChem CID118028803
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate
SMILESCOc1ncc(-c2c(C)cc(C(=O)OC(C)(C)C)cc2C)cc1Cl
InChIInChI=1S/C19H22ClNO3/c1-11-7-13(18(22)24-19(3,4)5)8-12(2)16(11)14-9-15(20)17(23-6)21-10-14/h7-10H,1-6H3
InChIKeyHSJCAVYESNIXQG-UHFFFAOYSA-N
XLogP4.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate 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

tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 170171990
tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582
butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate
CID 130277906
tert-butyl 2-methoxy-6-methylpyridine-4-carboxylate
CID 133059070
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
CID 176589847
tert-butyl 2-(4-chloro-3-pyridinyl)pyridine-4-carboxylate
CID 139447976
methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
tert-butyl 2-[2-(5-chloro-6-methoxy-3-pyridinyl)pyrrolidin-1-yl]acetate
CID 171648311
tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
CID 89293646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate?
The IUPAC name of tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate (CID 118028803) is tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate.
What is the SMILES notation for tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate?
The canonical SMILES for tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate is COc1ncc(-c2c(C)cc(C(=O)OC(C)(C)C)cc2C)cc1Cl.
What is the InChIKey of tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate?
The InChIKey is HSJCAVYESNIXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-11-7-13(18(22)24-19(3,4)5)8-12(2)16(11)14-9-15(20)17(23-6)21-10-14/h7-10H,1-6H3.
What are the key properties of tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate?
tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate has a molecular weight of 347.84 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3,5-dimethylbenzoate is sourced from PubChem (CID 118028803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).