ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

C16H19NO3 — CID 43826349

IUPACethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)cc2)c[nH]c1C
InChIInChI=1S/C16H19NO3/c1-4-20-16(18)15-11(2)17-10-13(15)9-12-5-7-14(19-3)8-6-12/h5-8,10,17H,4,9H2,1-3H3
InChIKeyAEOZXTMVJNPRLZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 43826349) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID43826349
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)cc2)c[nH]c1C
InChIInChI=1S/C16H19NO3/c1-4-20-16(18)15-11(2)17-10-13(15)9-12-5-7-14(19-3)8-6-12/h5-8,10,17H,4,9H2,1-3H3
InChIKeyAEOZXTMVJNPRLZ-UHFFFAOYSA-N
XLogP3.10
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate
CID 22373664
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
3-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole
CID 142774486
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
methyl 4-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 18871108
diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate
CID 54753916
ethyl 4-benzyl-3-(2-methoxynaphthalen-1-yl)-1H-pyrrole-2-carboxylate
CID 146168617
ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 123563964
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 43826349) is ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(OC)cc2)c[nH]c1C.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is AEOZXTMVJNPRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(18)15-11(2)17-10-13(15)9-12-5-7-14(19-3)8-6-12/h5-8,10,17H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43826349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).