4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate

C33H26O6S — CID 155241729

About 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate

4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate (PubChem CID 155241729) has the molecular formula C33H26O6S and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
• PubChem CID: 155241729
• Molecular Formula: C33H26O6S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.15
• IUPAC Name: 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOc1ccc(SC(=O)c2ccc(C#CC#Cc3ccc(OC(=O)C=C)cc3)cc2)cc1
• InChI: InChI=1S/C33H26O6S/c1-3-31(34)38-24-8-7-23-37-28-19-21-30(22-20-28)40-33(36)27-15-11-25(12-16-27)9-5-6-10-26-13-17-29(18-14-26)39-32(35)4-2/h3-4,11-22H,1-2,7-8,23-24H2
• InChIKey: YXDLDCPEBJHPKK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate?

The IUPAC name of 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate (CID 155241729) is 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate.

What is the SMILES notation for 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate?

The canonical SMILES for 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(SC(=O)c2ccc(C#CC#Cc3ccc(OC(=O)C=C)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate?

The InChIKey is YXDLDCPEBJHPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O6S/c1-3-31(34)38-24-8-7-23-37-28-19-21-30(22-20-28)40-33(36)27-15-11-25(12-16-27)9-5-6-10-26-13-17-29(18-14-26)39-32(35)4-2/h3-4,11-22H,1-2,7-8,23-24H2.

What are the key properties of 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate?

4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate has a molecular weight of 550.63 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate is sourced from PubChem (CID 155241729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).