dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate

C40H45NO14 — CID 11520591

About dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate

dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (PubChem CID 11520591) has the molecular formula C40H45NO14 and a molecular weight of 763.79 g/mol. Its IUPAC name is dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
• PubChem CID: 11520591
• Molecular Formula: C40H45NO14
• Molecular Weight: 763.79 g/mol
• Exact Mass: 763.28
• IUPAC Name: dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
• SMILES: COC(=O)Cc1cc(OC)c(OC)cc1-c1c(-c2cc(OC)c(OC)cc2CC(=O)OC)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC
• InChI: InChI=1S/C40H45NO14/c1-46-27-12-11-22(15-28(27)47-2)13-14-41-37(39(44)54-9)35(25-20-31(50-5)29(48-3)16-23(25)18-33(42)52-7)36(38(41)40(45)55-10)26-21-32(51-6)30(49-4)17-24(26)19-34(43)53-8/h11-12,15-17,20-21H,13-14,18-19H2,1-10H3
• InChIKey: PAADKGVEJLFWQX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 165.51 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.79
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?

The IUPAC name of dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (CID 11520591) is dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.

What is the SMILES notation for dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?

The canonical SMILES for dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is COC(=O)Cc1cc(OC)c(OC)cc1-c1c(-c2cc(OC)c(OC)cc2CC(=O)OC)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC.

What is the InChIKey of dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?

The InChIKey is PAADKGVEJLFWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45NO14/c1-46-27-12-11-22(15-28(27)47-2)13-14-41-37(39(44)54-9)35(25-20-31(50-5)29(48-3)16-23(25)18-33(42)52-7)36(38(41)40(45)55-10)26-21-32(51-6)30(49-4)17-24(26)19-34(43)53-8/h11-12,15-17,20-21H,13-14,18-19H2,1-10H3.

What are the key properties of dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?

dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate has a molecular weight of 763.79 g/mol, XLogP of 5.12, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 11520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).