ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H23NO3 — CID 750102

IUPACethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
InChIInChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
InChIKeyAHTZIFIBNCSFEG-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 750102) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID750102
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
InChIInChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
InChIKeyAHTZIFIBNCSFEG-UHFFFAOYSA-N
XLogP3.80
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 750102) is ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C.
What is the InChIKey of ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AHTZIFIBNCSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 750102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).