phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C24H26N2O3 — CID 7961499

IUPACphenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C24H26N2O3/c1-17-13-20(18(2)26(17)22-11-7-4-8-12-22)14-21(15-25)24(28)29-16-23(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-14,22H,4,7-8,11-12,16H2,1-2H3/b21-14+
InChIKeyMQOFPHZHQUTBOW-KGENOOAVSA-N
MW390.48 g/mol
LogP4.94
Rot. Bonds6

About phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7961499) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7961499
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Namephenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C24H26N2O3/c1-17-13-20(18(2)26(17)22-11-7-4-8-12-22)14-21(15-25)24(28)29-16-23(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-14,22H,4,7-8,11-12,16H2,1-2H3/b21-14+
InChIKeyMQOFPHZHQUTBOW-KGENOOAVSA-N
XLogP4.94
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.94
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'}

Analyze phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961470
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961455
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712665
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7961499) is phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c(C)n1C1CCCCC1.
What is the InChIKey of phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is MQOFPHZHQUTBOW-KGENOOAVSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-17-13-20(18(2)26(17)22-11-7-4-8-12-22)14-21(15-25)24(28)29-16-23(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-14,22H,4,7-8,11-12,16H2,1-2H3/b21-14+.
What are the key properties of phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7961499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).