[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate

C29H23FO6 — CID 68642304

About [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate (PubChem CID 68642304) has the molecular formula C29H23FO6 and a molecular weight of 486.50 g/mol. Its IUPAC name is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
• PubChem CID: 68642304
• Molecular Formula: C29H23FO6
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.15
• IUPAC Name: [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
• SMILES: C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OC(=O)C=C)cc3)cc2F)cc1
• InChI: InChI=1S/C29H23FO6/c1-3-27(31)34-18-17-20-5-12-24(13-6-20)36-29(33)16-11-22-7-8-23(19-26(22)30)21-9-14-25(15-10-21)35-28(32)4-2/h3-16,19H,1-2,17-18H2/b16-11+
• InChIKey: NWMJKZYIBYPUJI-LFIBNONCSA-N
• XLogP: 5.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The IUPAC name of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate (CID 68642304) is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate.

What is the SMILES notation for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The canonical SMILES for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate is C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OC(=O)C=C)cc3)cc2F)cc1.

What is the InChIKey of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The InChIKey is NWMJKZYIBYPUJI-LFIBNONCSA-N. The full InChI is InChI=1S/C29H23FO6/c1-3-27(31)34-18-17-20-5-12-24(13-6-20)36-29(33)16-11-22-7-8-23(19-26(22)30)21-9-14-25(15-10-21)35-28(32)4-2/h3-16,19H,1-2,17-18H2/b16-11+.

What are the key properties of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate has a molecular weight of 486.50 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 68642304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).