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

C17H21NO3 — CID 90379206

IUPACethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2OC)c1C
InChIInChI=1S/C17H21NO3/c1-5-21-17(19)15-10-12(2)18(13(15)3)11-14-8-6-7-9-16(14)20-4/h6-10H,5,11H2,1-4H3
InChIKeyVTMIZHOQTCJCQU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.34
Rot. Bonds5

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

ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 90379206) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID90379206
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2OC)c1C
InChIInChI=1S/C17H21NO3/c1-5-21-17(19)15-10-12(2)18(13(15)3)11-14-8-6-7-9-16(14)20-4/h6-10H,5,11H2,1-4H3
InChIKeyVTMIZHOQTCJCQU-UHFFFAOYSA-N
XLogP3.34
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 29221264
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 90379206) is ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2ccccc2OC)c1C.
What is the InChIKey of ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is VTMIZHOQTCJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-5-21-17(19)15-10-12(2)18(13(15)3)11-14-8-6-7-9-16(14)20-4/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 90379206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).