ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate

C36H33NO7S — CID 155241611

About ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate

ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate (PubChem CID 155241611) has the molecular formula C36H33NO7S and a molecular weight of 623.73 g/mol. Its IUPAC name is ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate.

Molecular Properties

• Compound Name: ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate
• PubChem CID: 155241611
• Molecular Formula: C36H33NO7S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.20
• IUPAC Name: ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate
• SMILES: C=COC(=O)CCCCCOc1ccc2c(ccc3cc(C(=O)Sc4ccc(OCCCN5C(=O)C=CC5=O)cc4)ccc32)c1
• InChI: InChI=1S/C36H33NO7S/c1-2-42-35(40)7-4-3-5-21-44-29-13-17-32-26(24-29)9-8-25-23-27(10-16-31(25)32)36(41)45-30-14-11-28(12-15-30)43-22-6-20-37-33(38)18-19-34(37)39/h2,8-19,23-24H,1,3-7,20-22H2
• InChIKey: QVZCROLKATUQKZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate?

The IUPAC name of ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate (CID 155241611) is ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate.

What is the SMILES notation for ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate?

The canonical SMILES for ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate is C=COC(=O)CCCCCOc1ccc2c(ccc3cc(C(=O)Sc4ccc(OCCCN5C(=O)C=CC5=O)cc4)ccc32)c1.

What is the InChIKey of ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate?

The InChIKey is QVZCROLKATUQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO7S/c1-2-42-35(40)7-4-3-5-21-44-29-13-17-32-26(24-29)9-8-25-23-27(10-16-31(25)32)36(41)45-30-14-11-28(12-15-30)43-22-6-20-37-33(38)18-19-34(37)39/h2,8-19,23-24H,1,3-7,20-22H2.

What are the key properties of ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate?

ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate has a molecular weight of 623.73 g/mol, XLogP of 7.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate is sourced from PubChem (CID 155241611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).