3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate

C29H31N3O6 — CID 154981295

IUPAC3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate
SMILESO=C(CCCOO)OCC#Cc1ccc(OCc2cnc(CC3C=CCCC3)n2-c2cccnc2)cc1O
InChIInChI=1S/C29H31N3O6/c33-27-18-26(13-12-23(27)9-5-15-36-29(34)11-6-16-38-35)37-21-25-20-31-28(17-22-7-2-1-3-8-22)32(25)24-10-4-14-30-19-24/h2,4,7,10,12-14,18-20,22,33,35H,1,3,6,8,11,15-17,21H2
InChIKeyADPAGSWXUGCVQG-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.62
Rot. Bonds11

About 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate

3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate (PubChem CID 154981295) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate.

Molecular Properties

Compound Name3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate
PubChem CID154981295
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate
SMILESO=C(CCCOO)OCC#Cc1ccc(OCc2cnc(CC3C=CCCC3)n2-c2cccnc2)cc1O
InChIInChI=1S/C29H31N3O6/c33-27-18-26(13-12-23(27)9-5-15-36-29(34)11-6-16-38-35)37-21-25-20-31-28(17-22-7-2-1-3-8-22)32(25)24-10-4-14-30-19-24/h2,4,7,10,12-14,18-20,22,33,35H,1,3,6,8,11,15-17,21H2
InChIKeyADPAGSWXUGCVQG-UHFFFAOYSA-N
XLogP4.62
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate?
The IUPAC name of 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate (CID 154981295) is 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate.
What is the SMILES notation for 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate?
The canonical SMILES for 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate is O=C(CCCOO)OCC#Cc1ccc(OCc2cnc(CC3C=CCCC3)n2-c2cccnc2)cc1O.
What is the InChIKey of 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate?
The InChIKey is ADPAGSWXUGCVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c33-27-18-26(13-12-23(27)9-5-15-36-29(34)11-6-16-38-35)37-21-25-20-31-28(17-22-7-2-1-3-8-22)32(25)24-10-4-14-30-19-24/h2,4,7,10,12-14,18-20,22,33,35H,1,3,6,8,11,15-17,21H2.
What are the key properties of 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate?
3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate has a molecular weight of 517.58 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate is sourced from PubChem (CID 154981295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).