dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate

C23H21BrClNO6 — CID 4089026

IUPACdimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H21BrClNO6/c1-30-19-9-14(8-18(24)21(19)27)20-16(22(28)31-2)11-26(12-17(20)23(29)32-3)10-13-4-6-15(25)7-5-13/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyYMASZMMWFDYMRC-UHFFFAOYSA-N
MW522.78 g/mol
LogP4.53
Rot. Bonds6

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

dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 4089026) has the molecular formula C23H21BrClNO6 and a molecular weight of 522.78 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID4089026
Molecular FormulaC23H21BrClNO6
Molecular Weight522.78 g/mol
Exact Mass521.02
IUPAC Namedimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H21BrClNO6/c1-30-19-9-14(8-18(24)21(19)27)20-16(22(28)31-2)11-26(12-17(20)23(29)32-3)10-13-4-6-15(25)7-5-13/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyYMASZMMWFDYMRC-UHFFFAOYSA-N
XLogP4.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-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

Related Compounds

dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305599
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4H-pyridine-3,5-dicarboxylate
CID 1295689
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171962
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1094441
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate (CID 4089026) is dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YMASZMMWFDYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO6/c1-30-19-9-14(8-18(24)21(19)27)20-16(22(28)31-2)11-26(12-17(20)23(29)32-3)10-13-4-6-15(25)7-5-13/h4-9,11-12,20,27H,10H2,1-3H3.
What are the key properties of dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 522.78 g/mol, XLogP of 4.53, 6 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-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4089026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).