4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol

C18H22N2O4 — CID 136858362

IUPAC4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2nccn2C[C@H]2COCCO2)cc(OC)c1O
InChIInChI=1S/C18H22N2O4/c1-3-4-13-9-14(10-16(22-2)17(13)21)18-19-5-6-20(18)11-15-12-23-7-8-24-15/h3,5-6,9-10,15,21H,1,4,7-8,11-12H2,2H3/t15-/m0/s1
InChIKeyJFOFPAZLPKYMAL-HNNXBMFYSA-N
MW330.38 g/mol
LogP2.41
Rot. Bonds6

About 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol

4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol (PubChem CID 136858362) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol
PubChem CID136858362
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(-c2nccn2C[C@H]2COCCO2)cc(OC)c1O
InChIInChI=1S/C18H22N2O4/c1-3-4-13-9-14(10-16(22-2)17(13)21)18-19-5-6-20(18)11-15-12-23-7-8-24-15/h3,5-6,9-10,15,21H,1,4,7-8,11-12H2,2H3/t15-/m0/s1
InChIKeyJFOFPAZLPKYMAL-HNNXBMFYSA-N
XLogP2.41
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]pyridine
CID 155910990
1-(1,4-dioxan-2-ylmethyl)-2-(2-fluoro-3-methylphenyl)imidazole
CID 155911147
2-chloro-4-(1-ethylimidazol-2-yl)-6-methoxyphenol
CID 136822380
2-(2,3-dimethoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)imidazole;formic acid
CID 171322062
1-(oxiran-2-ylmethyl)-2-phenylimidazole
CID 61071224
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137285
2,3,4-trimethoxy-6-prop-2-enylphenol
CID 44719618
2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
CID 72842734
2-[[(2S)-1,4-dioxan-2-yl]methyl]-5,6-dimethoxyisoquinolin-1-one
CID 97187821
1-(cyclopentylmethyl)-2-(3,4-dimethoxyphenyl)imidazole
CID 165421175

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol?
The IUPAC name of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol (CID 136858362) is 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol.
What is the SMILES notation for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol?
The canonical SMILES for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol is C=CCc1cc(-c2nccn2C[C@H]2COCCO2)cc(OC)c1O.
What is the InChIKey of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol?
The InChIKey is JFOFPAZLPKYMAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-13-9-14(10-16(22-2)17(13)21)18-19-5-6-20(18)11-15-12-23-7-8-24-15/h3,5-6,9-10,15,21H,1,4,7-8,11-12H2,2H3/t15-/m0/s1.
What are the key properties of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol?
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol has a molecular weight of 330.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]imidazol-2-yl]-2-methoxy-6-prop-2-enylphenol is sourced from PubChem (CID 136858362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).