dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate

C17H18BrNO5 — CID 1094437

IUPACdimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H18BrNO5/c1-19-8-11(16(20)23-3)15(12(9-19)17(21)24-4)10-5-6-14(22-2)13(18)7-10/h5-9,15H,1-4H3
InChIKeyJRFQJZSKUCXZRG-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.60
Rot. Bonds4

About dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1094437) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1094437
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Namedimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H18BrNO5/c1-19-8-11(16(20)23-3)15(12(9-19)17(21)24-4)10-5-6-14(22-2)13(18)7-10/h5-9,15H,1-4H3
InChIKeyJRFQJZSKUCXZRG-UHFFFAOYSA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094439
dimethyl 4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 700466
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192
2-(3-bromo-4-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 82123910
2-(3-bromo-4-methoxyphenyl)-2-oxoacetamide
CID 116924423
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 79672966
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate (CID 1094437) is dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JRFQJZSKUCXZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-19-8-11(16(20)23-3)15(12(9-19)17(21)24-4)10-5-6-14(22-2)13(18)7-10/h5-9,15H,1-4H3.
What are the key properties of dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 396.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1094437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).