Seratrodast

C₂₂H₂₆O₄ — CID 2449

About Seratrodast

Seratrodast (PubChem CID 2449) has the molecular formula C₂₂H₂₆O₄ and a molecular weight of 354.45 g/mol. Its IUPAC name is 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: Seratrodast
• PubChem CID: 2449
• Molecular Formula: C₂₂H₂₆O₄
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.18
• IUPAC Name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
• SMILES: CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
• InChI: InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Seratrodast?

The IUPAC name of Seratrodast (CID 2449) is 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

What is the SMILES notation for Seratrodast?

The canonical SMILES for Seratrodast is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O.

What is the InChIKey of Seratrodast?

The InChIKey is ZBVKEHDGYSLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24).

What are the key properties of Seratrodast?

Seratrodast has a molecular weight of 354.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Seratrodast is sourced from PubChem (CID 2449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2449 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2432 — approved-drug record (CC BY-SA 4.0)

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