3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol

C32H37NO2 — CID 138614606

About 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol

3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol (PubChem CID 138614606) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol
• PubChem CID: 138614606
• Molecular Formula: C32H37NO2
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.28
• IUPAC Name: 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol
• SMILES: C=C(/C=C\C(=C/C)C1=CCN(C2CC2)CC1)/C(=C(/CCCO)c1ccccc1)c1cccc(O)c1
• InChI: InChI=1S/C32H37NO2/c1-3-25(26-18-20-33(21-19-26)29-16-17-29)15-14-24(2)32(28-11-7-12-30(35)23-28)31(13-8-22-34)27-9-5-4-6-10-27/h3-7,9-12,14-15,18,23,29,34-35H,2,8,13,16-17,19-22H2,1H3/b15-14-,25-3+,32-31+
• InChIKey: WFYJAYVNLTYOCQ-XSTDBDQSSA-N
• XLogP: 6.93
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol?

The IUPAC name of 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol (CID 138614606) is 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol.

What is the SMILES notation for 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol?

The canonical SMILES for 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol is C=C(/C=C\C(=C/C)C1=CCN(C2CC2)CC1)/C(=C(/CCCO)c1ccccc1)c1cccc(O)c1.

What is the InChIKey of 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol?

The InChIKey is WFYJAYVNLTYOCQ-XSTDBDQSSA-N. The full InChI is InChI=1S/C32H37NO2/c1-3-25(26-18-20-33(21-19-26)29-16-17-29)15-14-24(2)32(28-11-7-12-30(35)23-28)31(13-8-22-34)27-9-5-4-6-10-27/h3-7,9-12,14-15,18,23,29,34-35H,2,8,13,16-17,19-22H2,1H3/b15-14-,25-3+,32-31+.

What are the key properties of 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol?

3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol has a molecular weight of 467.65 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4E,7Z,9E)-9-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-1-hydroxy-6-methylidene-4-phenylundeca-4,7,9-trien-5-yl]phenol is sourced from PubChem (CID 138614606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).