phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

C22H24N2O3 — CID 7837280

IUPACphenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C22H24N2O3/c1-4-5-11-24-16(2)12-19(17(24)3)13-20(14-23)22(26)27-15-21(25)18-9-7-6-8-10-18/h6-10,12-13H,4-5,11,15H2,1-3H3/b20-13+
InChIKeyUFEZJHZELDKVDA-DEDYPNTBSA-N
MW364.45 g/mol
LogP4.24
Rot. Bonds8

About phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (PubChem CID 7837280) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
PubChem CID7837280
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namephenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C22H24N2O3/c1-4-5-11-24-16(2)12-19(17(24)3)13-20(14-23)22(26)27-15-21(25)18-9-7-6-8-10-18/h6-10,12-13H,4-5,11,15H2,1-3H3/b20-13+
InChIKeyUFEZJHZELDKVDA-DEDYPNTBSA-N
XLogP4.24
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897938
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 8763862
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526476
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (CID 7837280) is phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is CCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C.
What is the InChIKey of phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is UFEZJHZELDKVDA-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-5-11-24-16(2)12-19(17(24)3)13-20(14-23)22(26)27-15-21(25)18-9-7-6-8-10-18/h6-10,12-13H,4-5,11,15H2,1-3H3/b20-13+.
What are the key properties of phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 364.45 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 7837280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).