diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

C28H30BrNO6 — CID 19232608

IUPACdiethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C28H30BrNO6/c1-7-34-27(31)23-17(4)30-18(5)24(28(32)35-8-2)25(23)20-13-21(29)26(22(14-20)33-6)36-15-19-12-10-9-11-16(19)3/h9-14H,7-8,15H2,1-6H3
InChIKeyKSJJZRYEATZNGN-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.38
Rot. Bonds9

About diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 19232608) has the molecular formula C28H30BrNO6 and a molecular weight of 556.45 g/mol. Its IUPAC name is diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID19232608
Molecular FormulaC28H30BrNO6
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Namediethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C28H30BrNO6/c1-7-34-27(31)23-17(4)30-18(5)24(28(32)35-8-2)25(23)20-13-21(29)26(22(14-20)33-6)36-15-19-12-10-9-11-16(19)3/h9-14H,7-8,15H2,1-6H3
InChIKeyKSJJZRYEATZNGN-UHFFFAOYSA-N
XLogP6.38
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 19232608) is diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(OCc2ccccc2C)c(OC)c1.
What is the InChIKey of diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is KSJJZRYEATZNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO6/c1-7-34-27(31)23-17(4)30-18(5)24(28(32)35-8-2)25(23)20-13-21(29)26(22(14-20)33-6)36-15-19-12-10-9-11-16(19)3/h9-14H,7-8,15H2,1-6H3.
What are the key properties of diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 556.45 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 19232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).