1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate

C29H41F3N2O7 — CID 143381156

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate (PubChem CID 143381156) has the molecular formula C29H41F3N2O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
• PubChem CID: 143381156
• Molecular Formula: C29H41F3N2O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
• SMILES: C/C=C\CCCC(=O)NC(C)C(=O)OCCCO[N+](=O)[O-].FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
• InChI: InChI=1S/C16H19F3O.C13H22N2O6/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-3-4-5-6-8-12(16)14-11(2)13(17)20-9-7-10-21-15(18)19/h3,5,8-10,12-13H,1-2,4,6-7,11H2;3-4,11H,5-10H2,1-2H3,(H,14,16)/b8-3+;4-3-
• InChIKey: ZYOMXGWLJZSZTC-QERRIZJRSA-N
• XLogP: 6.60
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate (CID 143381156) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate is C/C=C\CCCC(=O)NC(C)C(=O)OCCCO[N+](=O)[O-].FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate?

The InChIKey is ZYOMXGWLJZSZTC-QERRIZJRSA-N. The full InChI is InChI=1S/C16H19F3O.C13H22N2O6/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-3-4-5-6-8-12(16)14-11(2)13(17)20-9-7-10-21-15(18)19/h3,5,8-10,12-13H,1-2,4,6-7,11H2;3-4,11H,5-10H2,1-2H3,(H,14,16)/b8-3+;4-3-.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate has a molecular weight of 586.65 g/mol, XLogP of 6.60, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 143381156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).