3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate

C42H32FNO7S — CID 155241974

About 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate

3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate (PubChem CID 155241974) has the molecular formula C42H32FNO7S and a molecular weight of 713.78 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
• PubChem CID: 155241974
• Molecular Formula: C42H32FNO7S
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.19
• IUPAC Name: 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
• SMILES: C=C(F)C(=O)OCCCOc1ccc(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCN5C(=O)C=CC5=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C42H32FNO7S/c1-30(43)41(47)51-29-3-28-50-37-20-22-38(23-21-37)52-42(48)35-16-12-33(13-17-35)10-8-31-4-6-32(7-5-31)9-11-34-14-18-36(19-15-34)49-27-2-26-44-39(45)24-25-40(44)46/h4-7,12-25H,1-3,26-29H2
• InChIKey: IGOFOXPRPXFLFV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	6.91
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?

The IUPAC name of 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate (CID 155241974) is 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate.

What is the SMILES notation for 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?

The canonical SMILES for 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCCCOc1ccc(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCN5C(=O)C=CC5=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?

The InChIKey is IGOFOXPRPXFLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32FNO7S/c1-30(43)41(47)51-29-3-28-50-37-20-22-38(23-21-37)52-42(48)35-16-12-33(13-17-35)10-8-31-4-6-32(7-5-31)9-11-34-14-18-36(19-15-34)49-27-2-26-44-39(45)24-25-40(44)46/h4-7,12-25H,1-3,26-29H2.

What are the key properties of 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?

3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate has a molecular weight of 713.78 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).