1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate

C33H45ClN2O7 — CID 143381061

About 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate

1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate (PubChem CID 143381061) has the molecular formula C33H45ClN2O7 and a molecular weight of 617.18 g/mol. Its IUPAC name is 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate.

Molecular Properties

• Compound Name: 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate
• PubChem CID: 143381061
• Molecular Formula: C33H45ClN2O7
• Molecular Weight: 617.18 g/mol
• Exact Mass: 616.29
• IUPAC Name: 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate
• SMILES: C/C=C\CCCC.Clc1cccc(OCC/C=C/C2CCCC2)c1.O=CNCC(=O)OCc1ccccc1CO[N+](=O)[O-]
• InChI: InChI=1S/C15H19ClO.C11H12N2O6.C7H14/c16-14-9-5-10-15(12-14)17-11-4-3-8-13-6-1-2-7-13;14-8-12-5-11(15)18-6-9-3-1-2-4-10(9)7-19-13(16)17;1-3-5-7-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;1-4,8H,5-7H2,(H,12,14);3,5H,4,6-7H2,1-2H3/b8-3+;;5-3-
• InChIKey: LYISBMBADCDIAN-SZENVYGZSA-N
• XLogP: 7.79
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.18
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate?

The IUPAC name of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate (CID 143381061) is 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate.

What is the SMILES notation for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate?

The canonical SMILES for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate is C/C=C\CCCC.Clc1cccc(OCC/C=C/C2CCCC2)c1.O=CNCC(=O)OCc1ccccc1CO[N+](=O)[O-].

What is the InChIKey of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate?

The InChIKey is LYISBMBADCDIAN-SZENVYGZSA-N. The full InChI is InChI=1S/C15H19ClO.C11H12N2O6.C7H14/c16-14-9-5-10-15(12-14)17-11-4-3-8-13-6-1-2-7-13;14-8-12-5-11(15)18-6-9-3-1-2-4-10(9)7-19-13(16)17;1-3-5-7-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;1-4,8H,5-7H2,(H,12,14);3,5H,4,6-7H2,1-2H3/b8-3+;;5-3-.

What are the key properties of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate?

1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate has a molecular weight of 617.18 g/mol, XLogP of 7.79, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate is sourced from PubChem (CID 143381061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).