[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate

C35H25FO6 — CID 58471662

About [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate

[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate (PubChem CID 58471662) has the molecular formula C35H25FO6 and a molecular weight of 560.58 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate
• PubChem CID: 58471662
• Molecular Formula: C35H25FO6
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.16
• IUPAC Name: [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate
• SMILES: C=CC(=O)CC#Cc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)c(F)c1
• InChI: InChI=1S/C35H25FO6/c1-3-29(37)7-5-6-24-8-21-32(33(36)22-24)27-9-11-28(12-10-27)35(39)42-31-19-15-26(16-20-31)25-13-17-30(18-14-25)40-23-41-34(38)4-2/h3-4,8-22H,1-2,7,23H2
• InChIKey: MFCMXLUTFQPMRO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate?

The IUPAC name of [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate (CID 58471662) is [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate.

What is the SMILES notation for [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate?

The canonical SMILES for [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate is C=CC(=O)CC#Cc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)c(F)c1.

What is the InChIKey of [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate?

The InChIKey is MFCMXLUTFQPMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25FO6/c1-3-29(37)7-5-6-24-8-21-32(33(36)22-24)27-9-11-28(12-10-27)35(39)42-31-19-15-26(16-20-31)25-13-17-30(18-14-25)40-23-41-34(38)4-2/h3-4,8-22H,1-2,7,23H2.

What are the key properties of [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate?

[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate has a molecular weight of 560.58 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate is sourced from PubChem (CID 58471662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).