[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C19H26N2O4 — CID 16569873

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C19H26N2O4/c1-7-8-21-13(2)9-15(14(21)3)10-16(11-20)18(23)24-12-17(22)25-19(4,5)6/h9-10H,7-8,12H2,1-6H3/b16-10+
InChIKeyDSUKSWOJJSGTMX-MHWRWJLKSA-N
MW346.43 g/mol
LogP3.31
Rot. Bonds6

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 16569873) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID16569873
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C19H26N2O4/c1-7-8-21-13(2)9-15(14(21)3)10-16(11-20)18(23)24-12-17(22)25-19(4,5)6/h9-10H,7-8,12H2,1-6H3/b16-10+
InChIKeyDSUKSWOJJSGTMX-MHWRWJLKSA-N
XLogP3.31
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897938
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6183216
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5244661

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 16569873) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)OC(C)(C)C)c1C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is DSUKSWOJJSGTMX-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-7-8-21-13(2)9-15(14(21)3)10-16(11-20)18(23)24-12-17(22)25-19(4,5)6/h9-10H,7-8,12H2,1-6H3/b16-10+.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 16569873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).