Octocrylene

C₂₄H₂₇NO₂ — CID 22571

About Octocrylene

Octocrylene (PubChem CID 22571) has the molecular formula C₂₄H₂₇NO₂ and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

• Compound Name: Octocrylene
• PubChem CID: 22571
• Molecular Formula: C₂₄H₂₇NO₂
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.20
• IUPAC Name: 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
• SMILES: CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
• InChIKey: FMJSMJQBSVNSBF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Octocrylene?

The IUPAC name of Octocrylene (CID 22571) is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.

What is the SMILES notation for Octocrylene?

The canonical SMILES for Octocrylene is CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of Octocrylene?

The InChIKey is FMJSMJQBSVNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3.

What are the key properties of Octocrylene?

Octocrylene has a molecular weight of 361.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Octocrylene is sourced from PubChem (CID 22571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22571 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3395 — approved-drug record (CC BY-SA 4.0)

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