3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol

C30H40N2O2 — CID 138614640

About 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol

3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol (PubChem CID 138614640) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol.

Molecular Properties

• Compound Name: 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol
• PubChem CID: 138614640
• Molecular Formula: C30H40N2O2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.31
• IUPAC Name: 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol
• SMILES: C/C=C\C=C(C)\C(CCCO)=C(/c1ccc(N2CCN(C(C)C)CC2)cc1)c1cccc(O)c1
• InChI: InChI=1S/C30H40N2O2/c1-5-6-9-24(4)29(12-8-21-33)30(26-10-7-11-28(34)22-26)25-13-15-27(16-14-25)32-19-17-31(18-20-32)23(2)3/h5-7,9-11,13-16,22-23,33-34H,8,12,17-21H2,1-4H3/b6-5-,24-9+,30-29+
• InChIKey: ZCWXNVODFBMVNJ-IIPNALPBSA-N
• XLogP: 6.02
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol?

The IUPAC name of 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol (CID 138614640) is 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol.

What is the SMILES notation for 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol?

The canonical SMILES for 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol is C/C=C\C=C(C)\C(CCCO)=C(/c1ccc(N2CCN(C(C)C)CC2)cc1)c1cccc(O)c1.

What is the InChIKey of 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol?

The InChIKey is ZCWXNVODFBMVNJ-IIPNALPBSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-5-6-9-24(4)29(12-8-21-33)30(26-10-7-11-28(34)22-26)25-13-15-27(16-14-25)32-19-17-31(18-20-32)23(2)3/h5-7,9-11,13-16,22-23,33-34H,8,12,17-21H2,1-4H3/b6-5-,24-9+,30-29+.

What are the key properties of 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol?

3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol has a molecular weight of 460.66 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5Z)-2-(3-hydroxypropyl)-3-methyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]hepta-1,3,5-trienyl]phenol is sourced from PubChem (CID 138614640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).