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

C22H18Cl3NO4 — CID 4202126

IUPACdimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl3NO4/c1-29-21(27)16-11-26(10-13-3-6-15(23)7-4-13)12-17(22(28)30-2)20(16)14-5-8-18(24)19(25)9-14/h3-9,11-12,20H,10H2,1-2H3
InChIKeyCSMRRTADSAYKOT-UHFFFAOYSA-N
MW466.75 g/mol
LogP5.36
Rot. Bonds5

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

dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 4202126) has the molecular formula C22H18Cl3NO4 and a molecular weight of 466.75 g/mol. Its IUPAC name is dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID4202126
Molecular FormulaC22H18Cl3NO4
Molecular Weight466.75 g/mol
Exact Mass465.03
IUPAC Namedimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl3NO4/c1-29-21(27)16-11-26(10-13-3-6-15(23)7-4-13)12-17(22(28)30-2)20(16)14-5-8-18(24)19(25)9-14/h3-9,11-12,20H,10H2,1-2H3
InChIKeyCSMRRTADSAYKOT-UHFFFAOYSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 4202126) is dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CSMRRTADSAYKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3NO4/c1-29-21(27)16-11-26(10-13-3-6-15(23)7-4-13)12-17(22(28)30-2)20(16)14-5-8-18(24)19(25)9-14/h3-9,11-12,20H,10H2,1-2H3.
What are the key properties of dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 466.75 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4202126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).