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

C33H37NO8 — CID 73347822

IUPACethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C33H37NO8/c1-8-42-33(35)32-31(23-11-14-27(38-4)30(19-23)41-7)24(22-10-13-26(37-3)29(18-22)40-6)20-34(32)16-15-21-9-12-25(36-2)28(17-21)39-5/h9-14,17-20H,8,15-16H2,1-7H3
InChIKeyPZPAXJPMEJLCBF-UHFFFAOYSA-N
MW575.66 g/mol
LogP6.29
Rot. Bonds13

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

ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate (PubChem CID 73347822) has the molecular formula C33H37NO8 and a molecular weight of 575.66 g/mol. Its IUPAC name is ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
PubChem CID73347822
Molecular FormulaC33H37NO8
Molecular Weight575.66 g/mol
Exact Mass575.25
IUPAC Nameethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C33H37NO8/c1-8-42-33(35)32-31(23-11-14-27(38-4)30(19-23)41-7)24(22-10-13-26(37-3)29(18-22)40-6)20-34(32)16-15-21-9-12-25(36-2)28(17-21)39-5/h9-14,17-20H,8,15-16H2,1-7H3
InChIKeyPZPAXJPMEJLCBF-UHFFFAOYSA-N
XLogP6.29
TPSA86.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate (CID 73347822) is ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)cn1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
The InChIKey is PZPAXJPMEJLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO8/c1-8-42-33(35)32-31(23-11-14-27(38-4)30(19-23)41-7)24(22-10-13-26(37-3)29(18-22)40-6)20-34(32)16-15-21-9-12-25(36-2)28(17-21)39-5/h9-14,17-20H,8,15-16H2,1-7H3.
What are the key properties of ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate?
ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 73347822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).