2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid

C31H32Cl2N2O8 — CID 18765877

About 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid (PubChem CID 18765877) has the molecular formula C31H32Cl2N2O8 and a molecular weight of 631.51 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
• PubChem CID: 18765877
• Molecular Formula: C31H32Cl2N2O8
• Molecular Weight: 631.51 g/mol
• Exact Mass: 630.15
• IUPAC Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
• SMILES: COC(=O)C1=C(CCc2ccccc2OCCN2CCCC2=O)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H32Cl2N2O8/c1-41-30(39)27-21(13-12-18-7-3-4-10-23(18)43-16-15-35-14-6-11-24(35)36)34-22(17-25(37)38)28(31(40)42-2)29(27)26-19(32)8-5-9-20(26)33/h3-5,7-10,29,34H,6,11-17H2,1-2H3,(H,37,38)
• InChIKey: GJGMWWWZQJBMNT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid?

The IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid (CID 18765877) is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid?

The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid is COC(=O)C1=C(CCc2ccccc2OCCN2CCCC2=O)NC(CC(=O)O)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid?

The InChIKey is GJGMWWWZQJBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O8/c1-41-30(39)27-21(13-12-18-7-3-4-10-23(18)43-16-15-35-14-6-11-24(35)36)34-22(17-25(37)38)28(31(40)42-2)29(27)26-19(32)8-5-9-20(26)33/h3-5,7-10,29,34H,6,11-17H2,1-2H3,(H,37,38).

What are the key properties of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid?

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid has a molecular weight of 631.51 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid is sourced from PubChem (CID 18765877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).