ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

C19H25NO4 — CID 4549814

IUPACethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIInChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyZBBDKQDXMNTVJM-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.74
Rot. Bonds7

About ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4549814) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4549814
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIInChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyZBBDKQDXMNTVJM-UHFFFAOYSA-N
XLogP3.74
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
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
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
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
1-[2-(4-allyl-2-methoxyphenoxy)ethyl]-1H-pyrrole-2-carbaldehyde
CID 974671
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-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2128817
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 4549814) is ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C.
What is the InChIKey of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZBBDKQDXMNTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3.
What are the key properties of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4549814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).