[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate

C29H28FNO8 — CID 68921029

About [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate

[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate (PubChem CID 68921029) has the molecular formula C29H28FNO8 and a molecular weight of 537.54 g/mol. Its IUPAC name is [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate
• PubChem CID: 68921029
• Molecular Formula: C29H28FNO8
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.18
• IUPAC Name: [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate
• SMILES: COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)(F)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C29H28FNO8/c1-29(30,24-13-7-6-12-23(24)22-10-4-3-5-11-22)28(33)39-25-16-14-21(20-26(25)36-2)15-17-27(32)37-18-8-9-19-38-31(34)35/h3-7,10-17,20H,8-9,18-19H2,1-2H3
• InChIKey: XNNOTUBAWZUJDN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 114.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate?

The IUPAC name of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate (CID 68921029) is [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate.

What is the SMILES notation for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate?

The canonical SMILES for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate is COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)(F)c1ccccc1-c1ccccc1.

What is the InChIKey of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate?

The InChIKey is XNNOTUBAWZUJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO8/c1-29(30,24-13-7-6-12-23(24)22-10-4-3-5-11-22)28(33)39-25-16-14-21(20-26(25)36-2)15-17-27(32)37-18-8-9-19-38-31(34)35/h3-7,10-17,20H,8-9,18-19H2,1-2H3.

What are the key properties of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate?

[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate has a molecular weight of 537.54 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate is sourced from PubChem (CID 68921029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).