(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol

C21H30N2O3 — CID 59739705

IUPAC(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol
SMILESCCOC1=NC(C(O)/C=C/Cc2ccccc2)C(OCC)=NC1C(C)C
InChIInChI=1S/C21H30N2O3/c1-5-25-20-18(15(3)4)22-21(26-6-2)19(23-20)17(24)14-10-13-16-11-8-7-9-12-16/h7-12,14-15,17-19,24H,5-6,13H2,1-4H3/b14-10+
InChIKeyBWBKREHXUBPGFX-GXDHUFHOSA-N
MW358.48 g/mol
LogP3.42
Rot. Bonds7

About (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol

(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol (PubChem CID 59739705) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol
PubChem CID59739705
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol
SMILESCCOC1=NC(C(O)/C=C/Cc2ccccc2)C(OCC)=NC1C(C)C
InChIInChI=1S/C21H30N2O3/c1-5-25-20-18(15(3)4)22-21(26-6-2)19(23-20)17(24)14-10-13-16-11-8-7-9-12-16/h7-12,14-15,17-19,24H,5-6,13H2,1-4H3/b14-10+
InChIKeyBWBKREHXUBPGFX-GXDHUFHOSA-N
XLogP3.42
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-2-((Z)-4-Phenyl-buta-1,3-dienyl)-5-vinyl-4,5-dihydro-oxazol-4-yl]-methanol
CID 44394681
[(4S,5S)-5-ethenyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 44394600
[(4S,5S)-5-ethenyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 44394872
((4S,5S)-2-Styryl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394873
(2s,3r,e)-2-((e)-Benzylideneamino) octadec-4-ene-1,3-diol
CID 46870770
(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-phenylmethanol
CID 11437749
(2R,5S)-3,6-dimethoxy-2-[(E)-3-phenylprop-2-enyl]-5-propan-2-yl-2,5-dihydropyrazine
CID 13635373
(3R,6S)-3-[(R)-Hydroxy-phenyl-methyl]-6-isopropyl-2,5-dimethoxy-3,6-dihydro-pyrazine
CID 13635416
(2s,3r,4e)-1,3-dihydroxy-2-[N-(diphenylmethylene)-amino]-4-octadecene
CID 129800792
(2S,5R)-3,6-dimethoxy-5-methyl-5-[(E)-3-phenylprop-2-enyl]-2-propan-2-yl-2H-pyrazine
CID 134918509
(E,2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylbut-3-en-2-ol
CID 102021368
(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol
CID 58070207

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol?
The IUPAC name of (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol (CID 59739705) is (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol is CCOC1=NC(C(O)/C=C/Cc2ccccc2)C(OCC)=NC1C(C)C.
What is the InChIKey of (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol?
The InChIKey is BWBKREHXUBPGFX-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-25-20-18(15(3)4)22-21(26-6-2)19(23-20)17(24)14-10-13-16-11-8-7-9-12-16/h7-12,14-15,17-19,24H,5-6,13H2,1-4H3/b14-10+.
What are the key properties of (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol?
(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol has a molecular weight of 358.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol is sourced from PubChem (CID 59739705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).