4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate

C44H42O7S — CID 155241864

About 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate

4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate (PubChem CID 155241864) has the molecular formula C44H42O7S and a molecular weight of 714.88 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate
• PubChem CID: 155241864
• Molecular Formula: C44H42O7S
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.27
• IUPAC Name: 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCOC1=CCC(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCOC(=O)C(=C)C)cc4)cc3)cc2)C=C1
• InChI: InChI=1S/C44H42O7S/c1-32(2)42(45)50-29-6-5-28-48-40-24-26-41(27-25-40)52-44(47)38-20-16-36(17-21-38)14-12-34-8-10-35(11-9-34)13-15-37-18-22-39(23-19-37)49-30-7-31-51-43(46)33(3)4/h8-11,16-26,41H,1,3,5-7,27-31H2,2,4H3
• InChIKey: PXOGNBDVTQVIBR-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	8.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate?

The IUPAC name of 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate (CID 155241864) is 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOC1=CCC(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCOC(=O)C(=C)C)cc4)cc3)cc2)C=C1.

What is the InChIKey of 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate?

The InChIKey is PXOGNBDVTQVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O7S/c1-32(2)42(45)50-29-6-5-28-48-40-24-26-41(27-25-40)52-44(47)38-20-16-36(17-21-38)14-12-34-8-10-35(11-9-34)13-15-37-18-22-39(23-19-37)49-30-7-31-51-43(46)33(3)4/h8-11,16-26,41H,1,3,5-7,27-31H2,2,4H3.

What are the key properties of 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate?

4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate has a molecular weight of 714.88 g/mol, XLogP of 8.38, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).