1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate

C34H45F3N2O7 — CID 143381048

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate (PubChem CID 143381048) has the molecular formula C34H45F3N2O7 and a molecular weight of 650.74 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
• PubChem CID: 143381048
• Molecular Formula: C34H45F3N2O7
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.32
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
• SMILES: C/C=C\CCCC=O.CNCC(=O)OCc1cccc(CO[N+](=O)[O-])c1.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
• InChI: InChI=1S/C16H19F3O.C11H14N2O5.C7H12O/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-12-6-11(14)17-7-9-3-2-4-10(5-9)8-18-13(15)16;1-2-3-4-5-6-7-8/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-5,12H,6-8H2,1H3;2-3,7H,4-6H2,1H3/b8-3+;;3-2-
• InChIKey: HATRNMMZXGSNIM-SEZATHFVSA-N
• XLogP: 7.81
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate (CID 143381048) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate is C/C=C\CCCC=O.CNCC(=O)OCc1cccc(CO[N+](=O)[O-])c1.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate?

The InChIKey is HATRNMMZXGSNIM-SEZATHFVSA-N. The full InChI is InChI=1S/C16H19F3O.C11H14N2O5.C7H12O/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-12-6-11(14)17-7-9-3-2-4-10(5-9)8-18-13(15)16;1-2-3-4-5-6-7-8/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-5,12H,6-8H2,1H3;2-3,7H,4-6H2,1H3/b8-3+;;3-2-.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate has a molecular weight of 650.74 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 143381048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).