1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene

C33H45F3N2O5 — CID 143380963

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene (PubChem CID 143380963) has the molecular formula C33H45F3N2O5 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene
• PubChem CID: 143380963
• Molecular Formula: C33H45F3N2O5
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.33
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene
• SMILES: CC/C=C\CCCC.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=CNCc1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C16H19F3O.C9H10N2O4.C8H16/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;12-7-10-5-8-1-3-9(4-2-8)6-15-11(13)14;1-3-5-7-8-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;1-4,7H,5-6H2,(H,10,12);5,7H,3-4,6,8H2,1-2H3/b8-3+;;7-5-
• InChIKey: FQELYZYFFUZRRJ-SIHAREEVSA-N
• XLogP: 9.00
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene (CID 143380963) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene is CC/C=C\CCCC.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=CNCc1ccc(CO[N+](=O)[O-])cc1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene?

The InChIKey is FQELYZYFFUZRRJ-SIHAREEVSA-N. The full InChI is InChI=1S/C16H19F3O.C9H10N2O4.C8H16/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;12-7-10-5-8-1-3-9(4-2-8)6-15-11(13)14;1-3-5-7-8-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;1-4,7H,5-6H2,(H,10,12);5,7H,3-4,6,8H2,1-2H3/b8-3+;;7-5-.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene has a molecular weight of 606.73 g/mol, XLogP of 9.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene is sourced from PubChem (CID 143380963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).