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

C32H35N3O5 — CID 154981294

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

3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate (PubChem CID 154981294) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 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 2-(oxan-4-yl)acetate.

Molecular Properties

• Compound Name: 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate
• PubChem CID: 154981294
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate
• SMILES: O=C(CC1CCOCC1)OCC#Cc1ccc(OCc2cnc(CC3C=CCCC3)n2-c2cccnc2)cc1O
• InChI: InChI=1S/C32H35N3O5/c36-30-20-29(11-10-26(30)8-5-15-39-32(37)19-25-12-16-38-17-13-25)40-23-28-22-34-31(18-24-6-2-1-3-7-24)35(28)27-9-4-14-33-21-27/h2,4,6,9-11,14,20-22,24-25,36H,1,3,7,12-13,15-19,23H2
• InChIKey: OCJJXZGDBABSJX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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 2-(oxan-4-yl)acetate?

The IUPAC name of 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate (CID 154981294) is 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate.

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 2-(oxan-4-yl)acetate?

The canonical SMILES for 3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate is O=C(CC1CCOCC1)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 2-(oxan-4-yl)acetate?

The InChIKey is OCJJXZGDBABSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c36-30-20-29(11-10-26(30)8-5-15-39-32(37)19-25-12-16-38-17-13-25)40-23-28-22-34-31(18-24-6-2-1-3-7-24)35(28)27-9-4-14-33-21-27/h2,4,6,9-11,14,20-22,24-25,36H,1,3,7,12-13,15-19,23H2.

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 2-(oxan-4-yl)acetate?

3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate has a molecular weight of 541.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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 2-(oxan-4-yl)acetate is sourced from PubChem (CID 154981294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).