dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C32H34Cl2N2O8 — CID 18765932

About dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18765932) has the molecular formula C32H34Cl2N2O8 and a molecular weight of 645.54 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 18765932
• Molecular Formula: C32H34Cl2N2O8
• Molecular Weight: 645.54 g/mol
• Exact Mass: 644.17
• IUPAC Name: dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)CC1=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C(C(=O)OC)=C(CCc2ccccc2OCCN2CCCC2=O)N1
• InChI: InChI=1S/C32H34Cl2N2O8/c1-41-26(38)18-23-29(32(40)43-3)30(27-20(33)9-6-10-21(27)34)28(31(39)42-2)22(35-23)14-13-19-8-4-5-11-24(19)44-17-16-36-15-7-12-25(36)37/h4-6,8-11,30,35H,7,12-18H2,1-3H3
• InChIKey: XYHQVCHNOGBWPS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 18765932) is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)CC1=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C(C(=O)OC)=C(CCc2ccccc2OCCN2CCCC2=O)N1.

What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XYHQVCHNOGBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N2O8/c1-41-26(38)18-23-29(32(40)43-3)30(27-20(33)9-6-10-21(27)34)28(31(39)42-2)22(35-23)14-13-19-8-4-5-11-24(19)44-17-16-36-15-7-12-25(36)37/h4-6,8-11,30,35H,7,12-18H2,1-3H3.

What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 645.54 g/mol, XLogP of 4.73, 12 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-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18765932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).