3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C29H28FNO3 — CID 123401166

About 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 123401166) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 123401166
• Molecular Formula: C29H28FNO3
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.21
• IUPAC Name: 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: [H]/N=C(/Oc1ccc(-c2ccc(-c3ccc(CCCOC(=O)C(=C)C)cc3)cc2F)cc1)C(=C)C
• InChI: InChI=1S/C29H28FNO3/c1-19(2)28(31)34-25-14-11-23(12-15-25)26-16-13-24(18-27(26)30)22-9-7-21(8-10-22)6-5-17-33-29(32)20(3)4/h7-16,18,31H,1,3,5-6,17H2,2,4H3/b31-28+
• InChIKey: FNKSZIFCTPCFPD-CCFHIKDMSA-N
• XLogP: 7.14
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 123401166) is 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is [H]/N=C(/Oc1ccc(-c2ccc(-c3ccc(CCCOC(=O)C(=C)C)cc3)cc2F)cc1)C(=C)C.

What is the InChIKey of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is FNKSZIFCTPCFPD-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-19(2)28(31)34-25-14-11-23(12-15-25)26-16-13-24(18-27(26)30)22-9-7-21(8-10-22)6-5-17-33-29(32)20(3)4/h7-16,18,31H,1,3,5-6,17H2,2,4H3/b31-28+.

What are the key properties of 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 457.55 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 123401166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).