(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C32H50F5N4O3P — CID 171493292

About (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493292) has the molecular formula C32H50F5N4O3P and a molecular weight of 664.74 g/mol. Its IUPAC name is (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493292
• Molecular Formula: C32H50F5N4O3P
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.35
• IUPAC Name: (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C/C=C(/O)N(CCC)CCCCC.C/C=C(\C=N\C(C)=C/CC)C(F)(F)P.CCC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2.C11H23NO.C10H16F2NP/c1-2-7(17)5-3-4-6-8(11(12,13)14)10(18)16-15-9(5)6;1-4-7-8-10-12(9-5-2)11(13)6-3;1-4-6-8(3)13-7-9(5-2)10(11,12)14/h5H,2-4H2,1H3,(H,16,18);6,13H,4-5,7-10H2,1-3H3;5-7H,4,14H2,1-3H3/b;11-6+;8-6-,9-5+,13-7+
• InChIKey: XTDCUCMTGJRXSU-HAUHZJLRSA-N
• XLogP: 8.89
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493292) is (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(/O)N(CCC)CCCCC.C/C=C(\C=N\C(C)=C/CC)C(F)(F)P.CCC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is XTDCUCMTGJRXSU-HAUHZJLRSA-N. The full InChI is InChI=1S/C11H11F3N2O2.C11H23NO.C10H16F2NP/c1-2-7(17)5-3-4-6-8(11(12,13)14)10(18)16-15-9(5)6;1-4-7-8-10-12(9-5-2)11(13)6-3;1-4-6-8(3)13-7-9(5-2)10(11,12)14/h5H,2-4H2,1H3,(H,16,18);6,13H,4-5,7-10H2,1-3H3;5-7H,4,14H2,1-3H3/b;11-6+;8-6-,9-5+,13-7+.

What are the key properties of (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 664.74 g/mol, XLogP of 8.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).