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

C36H41NO12 — CID 10190090

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

dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (PubChem CID 10190090) has the molecular formula C36H41NO12 and a molecular weight of 679.72 g/mol. Its IUPAC name is dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
• PubChem CID: 10190090
• Molecular Formula: C36H41NO12
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.26
• IUPAC Name: dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
• SMILES: COCOc1cc(OC)c(OC)cc1-c1c(-c2ccc(OC)c(OC)c2)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC
• InChI: InChI=1S/C36H41NO12/c1-40-20-49-26-19-30(46-7)29(45-6)18-23(26)32-31(22-11-13-25(42-3)28(17-22)44-5)33(35(38)47-8)37(34(32)36(39)48-9)15-14-21-10-12-24(41-2)27(16-21)43-4/h10-13,16-19H,14-15,20H2,1-9H3
• InChIKey: VYCFJYKKUPLTSH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 131.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (CID 10190090) is dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.

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

The canonical SMILES for dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is COCOc1cc(OC)c(OC)cc1-c1c(-c2ccc(OC)c(OC)c2)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC.

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

The InChIKey is VYCFJYKKUPLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO12/c1-40-20-49-26-19-30(46-7)29(45-6)18-23(26)32-31(22-11-13-25(42-3)28(17-22)44-5)33(35(38)47-8)37(34(32)36(39)48-9)15-14-21-10-12-24(41-2)27(16-21)43-4/h10-13,16-19H,14-15,20H2,1-9H3.

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

dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate has a molecular weight of 679.72 g/mol, XLogP of 5.67, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 10190090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).