dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C19H22BrNO6 — CID 1262301

IUPACdimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C19H22BrNO6/c1-5-26-15-8-11(7-14(20)17(15)27-6-2)16-12(18(22)24-3)9-21-10-13(16)19(23)25-4/h7-10,16,21H,5-6H2,1-4H3
InChIKeyKYFAMQLKNNKOEX-UHFFFAOYSA-N
MW440.29 g/mol
LogP3.05
Rot. Bonds7

About dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1262301) has the molecular formula C19H22BrNO6 and a molecular weight of 440.29 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1262301
Molecular FormulaC19H22BrNO6
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C19H22BrNO6/c1-5-26-15-8-11(7-14(20)17(15)27-6-2)16-12(18(22)24-3)9-21-10-13(16)19(23)25-4/h7-10,16,21H,5-6H2,1-4H3
InChIKeyKYFAMQLKNNKOEX-UHFFFAOYSA-N
XLogP3.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2894819
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
CID 88891029
dimethyl 4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 700466
methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806234
methyl (4R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995605
methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98075181
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232605
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2234749

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 1262301) is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1cc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc(Br)c1OCC.
What is the InChIKey of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KYFAMQLKNNKOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO6/c1-5-26-15-8-11(7-14(20)17(15)27-6-2)16-12(18(22)24-3)9-21-10-13(16)19(23)25-4/h7-10,16,21H,5-6H2,1-4H3.
What are the key properties of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 440.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1262301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).