ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate

C19H25NO4 — CID 915889

IUPACethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3
InChIKeyNAHYPOAQMMZWAG-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.66
Rot. Bonds6

About ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate

ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate (PubChem CID 915889) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate
PubChem CID915889
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3
InChIKeyNAHYPOAQMMZWAG-UHFFFAOYSA-N
XLogP3.66
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1'-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone
CID 908388
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
1-[4-Acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 666390
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
1-[4-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrol-3-yl]ethanone
CID 1201626
Ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 1418715
diethyl 2,5-dimethyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrole-3,4-dicarboxylate
CID 1898833
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704908
Ethyl 4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
CID 20927264

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate (CID 915889) is ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C.
What is the InChIKey of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate?
The InChIKey is NAHYPOAQMMZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3.
What are the key properties of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate?
ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 915889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).