dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C48H46Cl2N2O7 — CID 91333463

About dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91333463) has the molecular formula C48H46Cl2N2O7 and a molecular weight of 833.81 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91333463
• Molecular Formula: C48H46Cl2N2O7
• Molecular Weight: 833.81 g/mol
• Exact Mass: 832.27
• IUPAC Name: dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)CC1=NC(CCc2ccccc2COCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C1C(=O)OC
• InChI: InChI=1S/C48H46Cl2N2O7/c1-56-41(53)30-40-44(47(55)58-3)45(42-37(49)24-15-25-38(42)50)43(46(54)57-2)39(52-40)27-26-32-16-13-14-17-33(32)31-59-29-28-51-48(34-18-7-4-8-19-34,35-20-9-5-10-21-35)36-22-11-6-12-23-36/h4-25,44-45,51H,26-31H2,1-3H3
• InChIKey: MDPFWNHZZBBPLK-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.81
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91333463) is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)CC1=NC(CCc2ccccc2COCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C1C(=O)OC.

What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MDPFWNHZZBBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2N2O7/c1-56-41(53)30-40-44(47(55)58-3)45(42-37(49)24-15-25-38(42)50)43(46(54)57-2)39(52-40)27-26-32-16-13-14-17-33(32)31-59-29-28-51-48(34-18-7-4-8-19-34,35-20-9-5-10-21-35)36-22-11-6-12-23-36/h4-25,44-45,51H,26-31H2,1-3H3.

What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 833.81 g/mol, XLogP of 9.04, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(tritylamino)ethoxymethyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91333463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).