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

C29H26ClNO5 — CID 4591437

IUPACdimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO5/c1-34-28(32)25-17-31(16-20-8-12-23(30)13-9-20)18-26(29(33)35-2)27(25)22-10-14-24(15-11-22)36-19-21-6-4-3-5-7-21/h3-15,17-18,27H,16,19H2,1-2H3
InChIKeyRCNJTHWWGLMWCY-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.63
Rot. Bonds8

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

dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 4591437) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID4591437
Molecular FormulaC29H26ClNO5
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Namedimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO5/c1-34-28(32)25-17-31(16-20-8-12-23(30)13-9-20)18-26(29(33)35-2)27(25)22-10-14-24(15-11-22)36-19-21-6-4-3-5-7-21/h3-15,17-18,27H,16,19H2,1-2H3
InChIKeyRCNJTHWWGLMWCY-UHFFFAOYSA-N
XLogP5.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 1-[(4-fluorophenyl)methyl]-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172335
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1262591
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171962
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 4591437) is dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RCNJTHWWGLMWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-34-28(32)25-17-31(16-20-8-12-23(30)13-9-20)18-26(29(33)35-2)27(25)22-10-14-24(15-11-22)36-19-21-6-4-3-5-7-21/h3-15,17-18,27H,16,19H2,1-2H3.
What are the key properties of dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 503.98 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4591437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).