phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H24N2O4 — CID 7652228

IUPACphenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C22H24N2O4/c1-15-10-19(17(3)24(15)16(2)13-27-4)11-20(12-23)22(26)28-14-21(25)18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m0/s1
InChIKeyUBEGPNBHUVYCRN-YODDIOPGSA-N
MW380.44 g/mol
LogP3.65
Rot. Bonds8

About phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7652228) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7652228
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namephenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C22H24N2O4/c1-15-10-19(17(3)24(15)16(2)13-27-4)11-20(12-23)22(26)28-14-21(25)18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m0/s1
InChIKeyUBEGPNBHUVYCRN-YODDIOPGSA-N
XLogP3.65
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.65
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'}

Analyze phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652029
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652110
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652103
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652107
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949034
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949049

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7652228) is phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)c1C.
What is the InChIKey of phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is UBEGPNBHUVYCRN-YODDIOPGSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-10-19(17(3)24(15)16(2)13-27-4)11-20(12-23)22(26)28-14-21(25)18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m0/s1.
What are the key properties of phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7652228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).