diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

C22H29NO6 — CID 1418715

IUPACdiethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C22H29NO6/c1-7-28-21(24)19-14(3)23(15(4)20(19)22(25)29-8-2)12-11-16-9-10-17(26-5)18(13-16)27-6/h9-10,13H,7-8,11-12H2,1-6H3
InChIKeyNTLXIDRRWPVIOR-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.72
Rot. Bonds9

About diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 1418715) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID1418715
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namediethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C22H29NO6/c1-7-28-21(24)19-14(3)23(15(4)20(19)22(25)29-8-2)12-11-16-9-10-17(26-5)18(13-16)27-6/h9-10,13H,7-8,11-12H2,1-6H3
InChIKeyNTLXIDRRWPVIOR-UHFFFAOYSA-N
XLogP3.72
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 1418715) is diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is NTLXIDRRWPVIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-7-28-21(24)19-14(3)23(15(4)20(19)22(25)29-8-2)12-11-16-9-10-17(26-5)18(13-16)27-6/h9-10,13H,7-8,11-12H2,1-6H3.
What are the key properties of diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 1418715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).