[4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate

C32H29FO4 — CID 123598603

About [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 123598603) has the molecular formula C32H29FO4 and a molecular weight of 496.58 g/mol. Its IUPAC name is [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 123598603
• Molecular Formula: C32H29FO4
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.20
• IUPAC Name: [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1ccc(C=Cc2ccc(C=Cc3ccccc3COC(=O)C(=C)C)c(F)c2)cc1
• InChI: InChI=1S/C32H29FO4/c1-22(2)31(34)36-20-26-13-10-24(11-14-26)9-12-25-15-16-28(30(33)19-25)18-17-27-7-5-6-8-29(27)21-37-32(35)23(3)4/h5-19H,1,3,20-21H2,2,4H3
• InChIKey: YRHQPHNSWJONMX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	7.41
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate (CID 123598603) is [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(C=Cc2ccc(C=Cc3ccccc3COC(=O)C(=C)C)c(F)c2)cc1.

What is the InChIKey of [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is YRHQPHNSWJONMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FO4/c1-22(2)31(34)36-20-26-13-10-24(11-14-26)9-12-25-15-16-28(30(33)19-25)18-17-27-7-5-6-8-29(27)21-37-32(35)23(3)4/h5-19H,1,3,20-21H2,2,4H3.

What are the key properties of [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate?

[4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 496.58 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 123598603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).