(E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine

C23H29F5N2O — CID 167492717

About (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine

(E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine (PubChem CID 167492717) has the molecular formula C23H29F5N2O and a molecular weight of 444.49 g/mol. Its IUPAC name is (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine.

Molecular Properties

• Compound Name: (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine
• PubChem CID: 167492717
• Molecular Formula: C23H29F5N2O
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.22
• IUPAC Name: (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine
• SMILES: CC/C=C\C=C(C)\C(=N/C/C=C(\C)NCCC)c1ccc(C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C23H29F5N2O/c1-5-7-8-9-16(3)21(30-14-12-17(4)29-13-6-2)19-11-10-18(23(26,27)28)15-20(19)31-22(24)25/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b8-7-,16-9+,17-12+,30-21+
• InChIKey: QWGNGKNHBMTQED-HQZJGVLESA-N
• XLogP: 6.91
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine?

The IUPAC name of (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine (CID 167492717) is (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine.

What is the SMILES notation for (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine?

The canonical SMILES for (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine is CC/C=C\C=C(C)\C(=N/C/C=C(\C)NCCC)c1ccc(C(F)(F)F)cc1OC(F)F.

What is the InChIKey of (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine?

The InChIKey is QWGNGKNHBMTQED-HQZJGVLESA-N. The full InChI is InChI=1S/C23H29F5N2O/c1-5-7-8-9-16(3)21(30-14-12-17(4)29-13-6-2)19-11-10-18(23(26,27)28)15-20(19)31-22(24)25/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b8-7-,16-9+,17-12+,30-21+.

What are the key properties of (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine?

(E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine has a molecular weight of 444.49 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine is sourced from PubChem (CID 167492717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).