[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C24H34N2O10 — CID 68578801

About [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 68578801) has the molecular formula C24H34N2O10 and a molecular weight of 510.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 68578801
• Molecular Formula: C24H34N2O10
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.22
• IUPAC Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C24H34N2O10/c1-6-9-18(25-23(29)36-24(2,3)4)22(28)35-19-12-10-17(16-20(19)32-5)11-13-21(27)33-14-7-8-15-34-26(30)31/h10-13,16,18H,6-9,14-15H2,1-5H3,(H,25,29)/b13-11+
• InChIKey: AXXUKBGPDZUGAD-ACCUITESSA-N
• XLogP: 3.84
• TPSA: 152.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 68578801) is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC.

What is the InChIKey of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is AXXUKBGPDZUGAD-ACCUITESSA-N. The full InChI is InChI=1S/C24H34N2O10/c1-6-9-18(25-23(29)36-24(2,3)4)22(28)35-19-12-10-17(16-20(19)32-5)11-13-21(27)33-14-7-8-15-34-26(30)31/h10-13,16,18H,6-9,14-15H2,1-5H3,(H,25,29)/b13-11+.

What are the key properties of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 510.54 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 68578801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).