[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate

C37H41FO7 — CID 155030695

About [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate (PubChem CID 155030695) has the molecular formula C37H41FO7 and a molecular weight of 616.73 g/mol. Its IUPAC name is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate
• PubChem CID: 155030695
• Molecular Formula: C37H41FO7
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.28
• IUPAC Name: [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate
• SMILES: C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OCCCCCCOC(C)(O)C(=C)C)cc3)c(F)c2)cc1
• InChI: InChI=1S/C37H41FO7/c1-5-35(39)43-25-22-28-10-16-32(17-11-28)45-36(40)21-13-29-12-20-33(34(38)26-29)30-14-18-31(19-15-30)42-23-8-6-7-9-24-44-37(4,41)27(2)3/h5,10-21,26,41H,1-2,6-9,22-25H2,3-4H3/b21-13+
• InChIKey: QAASNIDZYFIYAG-FYJGNVAPSA-N
• XLogP: 7.62
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate?

The IUPAC name of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate (CID 155030695) is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate.

What is the SMILES notation for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate?

The canonical SMILES for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate is C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OCCCCCCOC(C)(O)C(=C)C)cc3)c(F)c2)cc1.

What is the InChIKey of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate?

The InChIKey is QAASNIDZYFIYAG-FYJGNVAPSA-N. The full InChI is InChI=1S/C37H41FO7/c1-5-35(39)43-25-22-28-10-16-32(17-11-28)45-36(40)21-13-29-12-20-33(34(38)26-29)30-14-18-31(19-15-30)42-23-8-6-7-9-24-44-37(4,41)27(2)3/h5,10-21,26,41H,1-2,6-9,22-25H2,3-4H3/b21-13+.

What are the key properties of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate?

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate has a molecular weight of 616.73 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[3-fluoro-4-[4-[6-(2-hydroxy-3-methylbut-3-en-2-yl)oxyhexoxy]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 155030695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).