2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C34H33FO7S — CID 155242065

About 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 155242065) has the molecular formula C34H33FO7S and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 155242065
• Molecular Formula: C34H33FO7S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(/C=C/C(=O)Sc3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1
• InChI: InChI=1S/C34H33FO7S/c1-24(2)33(37)42-23-22-40-29-13-11-28(12-14-29)27-9-6-26(7-10-27)8-19-32(36)43-31-17-15-30(16-18-31)39-20-4-5-21-41-34(38)25(3)35/h6-19H,1,3-5,20-23H2,2H3/b19-8+
• InChIKey: JRRVRGXWNSOYTK-UFWORHAWSA-N
• XLogP: 7.37
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 155242065) is 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(/C=C/C(=O)Sc3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is JRRVRGXWNSOYTK-UFWORHAWSA-N. The full InChI is InChI=1S/C34H33FO7S/c1-24(2)33(37)42-23-22-40-29-13-11-28(12-14-29)27-9-6-26(7-10-27)8-19-32(36)43-31-17-15-30(16-18-31)39-20-4-5-21-41-34(38)25(3)35/h6-19H,1,3-5,20-23H2,2H3/b19-8+.

What are the key properties of 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 604.70 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155242065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).