2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate

C25H23FO4 — CID 161439354

About 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate

2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate (PubChem CID 161439354) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 161439354
• Molecular Formula: C25H23FO4
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.16
• IUPAC Name: 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)c1ccc2c(c1)c(F)cc1cc(OC(=O)C(=C)C)ccc12
• InChI: InChI=1S/C25H23FO4/c1-14(2)24(27)29-13-16(5)17-6-8-21-20-9-7-19(30-25(28)15(3)4)10-18(20)12-23(26)22(21)11-17/h6-12,16H,1,3,13H2,2,4-5H3
• InChIKey: VOJYKTTXLMXJLL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate (CID 161439354) is 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)c1ccc2c(c1)c(F)cc1cc(OC(=O)C(=C)C)ccc12.

What is the InChIKey of 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate?

The InChIKey is VOJYKTTXLMXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c1-14(2)24(27)29-13-16(5)17-6-8-21-20-9-7-19(30-25(28)15(3)4)10-18(20)12-23(26)22(21)11-17/h6-12,16H,1,3,13H2,2,4-5H3.

What are the key properties of 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate?

2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate has a molecular weight of 406.45 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 161439354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).