dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate

C28H32BrNO8 — CID 6617106

IUPACdimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C28H32BrNO8/c1-7-37-24-13-18(12-21(29)26(24)38-8-2)25-19(27(31)35-5)15-30(16-20(25)28(32)36-6)14-17-9-10-22(33-3)23(11-17)34-4/h9-13,15-16,25H,7-8,14H2,1-6H3
InChIKeyFREVJBSQOKJMEN-UHFFFAOYSA-N
MW590.47 g/mol
LogP4.98
Rot. Bonds11

About dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 6617106) has the molecular formula C28H32BrNO8 and a molecular weight of 590.47 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID6617106
Molecular FormulaC28H32BrNO8
Molecular Weight590.47 g/mol
Exact Mass589.13
IUPAC Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C28H32BrNO8/c1-7-37-24-13-18(12-21(29)26(24)38-8-2)25-19(27(31)35-5)15-30(16-20(25)28(32)36-6)14-17-9-10-22(33-3)23(11-17)34-4/h9-13,15-16,25H,7-8,14H2,1-6H3
InChIKeyFREVJBSQOKJMEN-UHFFFAOYSA-N
XLogP4.98
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1291096
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1262301
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171962
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2966059
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 4-(3-bromo-4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094437
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305599

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate (CID 6617106) is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate is CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc(Br)c1OCC.
What is the InChIKey of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FREVJBSQOKJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO8/c1-7-37-24-13-18(12-21(29)26(24)38-8-2)25-19(27(31)35-5)15-30(16-20(25)28(32)36-6)14-17-9-10-22(33-3)23(11-17)34-4/h9-13,15-16,25H,7-8,14H2,1-6H3.
What are the key properties of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 590.47 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 6617106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).