(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C20H18N2O4 — CID 8782766

IUPAC(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCCOc1ccccc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C20H18N2O4/c1-3-24-17-9-5-4-8-15(17)13-25-20(23)18-14(2)26-19(16(18)12-21)22-10-6-7-11-22/h4-11H,3,13H2,1-2H3
InChIKeyARJOUQAITQDFBO-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.01
Rot. Bonds6

About (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782766) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782766
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCCOc1ccccc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C20H18N2O4/c1-3-24-17-9-5-4-8-15(17)13-25-20(23)18-14(2)26-19(16(18)12-21)22-10-6-7-11-22/h4-11H,3,13H2,1-2H3
InChIKeyARJOUQAITQDFBO-UHFFFAOYSA-N
XLogP4.01
TPSA77.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782586
(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782742
(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782450
4-cyano-N'-(4-ethoxybenzoyl)-2-methyl-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 28536647
ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40938325
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782588
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563025
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822486
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782844

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782766) is (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is CCOc1ccccc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is ARJOUQAITQDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-24-17-9-5-4-8-15(17)13-25-20(23)18-14(2)26-19(16(18)12-21)22-10-6-7-11-22/h4-11H,3,13H2,1-2H3.
What are the key properties of (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).