[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C30H27FO6 — CID 126748286

About [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 126748286) has the molecular formula C30H27FO6 and a molecular weight of 502.54 g/mol. Its IUPAC name is [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• PubChem CID: 126748286
• Molecular Formula: C30H27FO6
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.18
• IUPAC Name: [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3cccc(OC(O)C(=C)C)c3)c(F)c2)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C30H27FO6/c1-17(2)28(32)35-23-9-7-8-22(14-23)24-12-10-20(15-25(24)31)21-11-13-26(36-29(33)18(3)4)27(16-21)37-30(34)19(5)6/h7-16,28,32H,1,3,5H2,2,4,6H3
• InChIKey: CLLFUQRYDFTTEI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 126748286) is [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3cccc(OC(O)C(=C)C)c3)c(F)c2)cc1OC(=O)C(=C)C.

What is the InChIKey of [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The InChIKey is CLLFUQRYDFTTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO6/c1-17(2)28(32)35-23-9-7-8-22(14-23)24-12-10-20(15-25(24)31)21-11-13-26(36-29(33)18(3)4)27(16-21)37-30(34)19(5)6/h7-16,28,32H,1,3,5H2,2,4,6H3.

What are the key properties of [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 502.54 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126748286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).