methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate

C32H35NO8 — CID 11307519

IUPACmethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H35NO8/c1-35-24-11-8-20(16-27(24)38-4)14-15-33-19-23(21-9-12-25(36-2)28(17-21)39-5)30(31(33)32(34)41-7)22-10-13-26(37-3)29(18-22)40-6/h8-13,16-19H,14-15H2,1-7H3
InChIKeyVKGHKRYWGXUZEY-UHFFFAOYSA-N
MW561.63 g/mol
LogP5.90
Rot. Bonds12

About methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate

methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate (PubChem CID 11307519) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
PubChem CID11307519
Molecular FormulaC32H35NO8
Molecular Weight561.63 g/mol
Exact Mass561.24
IUPAC Namemethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H35NO8/c1-35-24-11-8-20(16-27(24)38-4)14-15-33-19-23(21-9-12-25(36-2)28(17-21)39-5)30(31(33)32(34)41-7)22-10-13-26(37-3)29(18-22)40-6/h8-13,16-19H,14-15H2,1-7H3
InChIKeyVKGHKRYWGXUZEY-UHFFFAOYSA-N
XLogP5.90
TPSA86.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate (CID 11307519) is methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The InChIKey is VKGHKRYWGXUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO8/c1-35-24-11-8-20(16-27(24)38-4)14-15-33-19-23(21-9-12-25(36-2)28(17-21)39-5)30(31(33)32(34)41-7)22-10-13-26(37-3)29(18-22)40-6/h8-13,16-19H,14-15H2,1-7H3.
What are the key properties of methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate has a molecular weight of 561.63 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11307519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).