ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C16H19NO3 — CID 668608

IUPACethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC
InChIInChI=1S/C16H19NO3/c1-5-20-16(18)15-11(3)17-10(2)14(15)12-8-6-7-9-13(12)19-4/h6-9,17H,5H2,1-4H3
InChIKeyLUAUXOKBYPFMSW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.48
Rot. Bonds4

About ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 668608) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID668608
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC
InChIInChI=1S/C16H19NO3/c1-5-20-16(18)15-11(3)17-10(2)14(15)12-8-6-7-9-13(12)19-4/h6-9,17H,5H2,1-4H3
InChIKeyLUAUXOKBYPFMSW-UHFFFAOYSA-N
XLogP3.48
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 668608) is ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC.
What is the InChIKey of ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LUAUXOKBYPFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-20-16(18)15-11(3)17-10(2)14(15)12-8-6-7-9-13(12)19-4/h6-9,17H,5H2,1-4H3.
What are the key properties of ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 668608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).