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

C17H19NO4 — CID 101193887

IUPACethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccccc2C(=O)OC)c1C
InChIInChI=1S/C17H19NO4/c1-5-22-17(20)15-10(2)14(11(3)18-15)12-8-6-7-9-13(12)16(19)21-4/h6-9,18H,5H2,1-4H3
InChIKeyJVKUFTQZGYYIRM-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.26
Rot. Bonds4

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

ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 101193887) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID101193887
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccccc2C(=O)OC)c1C
InChIInChI=1S/C17H19NO4/c1-5-22-17(20)15-10(2)14(11(3)18-15)12-8-6-7-9-13(12)16(19)21-4/h6-9,18H,5H2,1-4H3
InChIKeyJVKUFTQZGYYIRM-UHFFFAOYSA-N
XLogP3.26
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
ethyl 3-methyl-1,4-dihydroindeno[1,2-b]pyrrole-2-carboxylate
CID 10105747
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 10452357
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2691155
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 101193887) is ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccccc2C(=O)OC)c1C.
What is the InChIKey of ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JVKUFTQZGYYIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-5-22-17(20)15-10(2)14(11(3)18-15)12-8-6-7-9-13(12)16(19)21-4/h6-9,18H,5H2,1-4H3.
What are the key properties of ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101193887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).