ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate

C20H24ClNO4 — CID 70535337

IUPACethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(C)c(CCc2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C20H24ClNO4/c1-4-25-18(23)12-17-19(20(24)26-5-2)16(13(3)22-17)10-9-14-7-6-8-15(21)11-14/h6-8,11,22H,4-5,9-10,12H2,1-3H3
InChIKeyFGHCFJMZHIDCCQ-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.04
Rot. Bonds8

About ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 70535337) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID70535337
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(C)c(CCc2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C20H24ClNO4/c1-4-25-18(23)12-17-19(20(24)26-5-2)16(13(3)22-17)10-9-14-7-6-8-15(21)11-14/h6-8,11,22H,4-5,9-10,12H2,1-3H3
InChIKeyFGHCFJMZHIDCCQ-UHFFFAOYSA-N
XLogP4.04
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate
CID 88740548
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092
ethyl 2-[[2-(3-chlorophenyl)acetyl]-methylamino]acetate
CID 60615788
ethyl 4-[(3-chlorophenyl)methyl]-5-(2,2-dicyanoethenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 2535181
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 2-[7-[(3-chlorophenyl)methoxy]-2-oxo-1H-quinolin-3-yl]acetate
CID 90417406
ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 67907903
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate (CID 70535337) is ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)Cc1[nH]c(C)c(CCc2cccc(Cl)c2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is FGHCFJMZHIDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-4-25-18(23)12-17-19(20(24)26-5-2)16(13(3)22-17)10-9-14-7-6-8-15(21)11-14/h6-8,11,22H,4-5,9-10,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70535337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).