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

C18H23NO4 — CID 658742

IUPACethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C18H23NO4/c1-6-23-18(20)15-10-12(2)19(13(15)3)11-14-8-7-9-16(21-4)17(14)22-5/h7-10H,6,11H2,1-5H3
InChIKeyMUZQVTILHJDISW-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.35
Rot. Bonds6

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

ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 658742) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID658742
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C18H23NO4/c1-6-23-18(20)15-10-12(2)19(13(15)3)11-14-8-7-9-16(21-4)17(14)22-5/h7-10H,6,11H2,1-5H3
InChIKeyMUZQVTILHJDISW-UHFFFAOYSA-N
XLogP3.35
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.35
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-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
Ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
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-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2526884

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 658742) is ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C.
What is the InChIKey of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MUZQVTILHJDISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-6-23-18(20)15-10-12(2)19(13(15)3)11-14-8-7-9-16(21-4)17(14)22-5/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.35, 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]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 658742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).