1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane

C31H46FN — CID 143621115

About 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane

1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane (PubChem CID 143621115) has the molecular formula C31H46FN and a molecular weight of 451.71 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane.

Molecular Properties

• Compound Name: 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane
• PubChem CID: 143621115
• Molecular Formula: C31H46FN
• Molecular Weight: 451.71 g/mol
• Exact Mass: 451.36
• IUPAC Name: 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane
• SMILES: C=CC/C(=C\C)c1cc(CCCc2cccc(F)c2)c(C(=C)C)cc1C.CCC.CCCN
• InChI: InChI=1S/C25H29F.C3H9N.C3H8/c1-6-10-21(7-2)25-17-22(24(18(3)4)15-19(25)5)13-8-11-20-12-9-14-23(26)16-20;1-2-3-4;1-3-2/h6-7,9,12,14-17H,1,3,8,10-11,13H2,2,4-5H3;2-4H2,1H3;3H2,1-2H3/b21-7+
• InChIKey: IDCPBDNOFMMVTM-HSBSZRBOSA-N
• XLogP: 9.09
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.71
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane?

The IUPAC name of 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane (CID 143621115) is 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane.

What is the SMILES notation for 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane?

The canonical SMILES for 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane is C=CC/C(=C\C)c1cc(CCCc2cccc(F)c2)c(C(=C)C)cc1C.CCC.CCCN.

What is the InChIKey of 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane?

The InChIKey is IDCPBDNOFMMVTM-HSBSZRBOSA-N. The full InChI is InChI=1S/C25H29F.C3H9N.C3H8/c1-6-10-21(7-2)25-17-22(24(18(3)4)15-19(25)5)13-8-11-20-12-9-14-23(26)16-20;1-2-3-4;1-3-2/h6-7,9,12,14-17H,1,3,8,10-11,13H2,2,4-5H3;2-4H2,1H3;3H2,1-2H3/b21-7+;;.

What are the key properties of 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane?

1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane has a molecular weight of 451.71 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane is sourced from PubChem (CID 143621115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).