Chlorotrianisene

C₂₃H₂₁ClO₃ — CID 11289

About Chlorotrianisene

Chlorotrianisene (PubChem CID 11289) has the molecular formula C₂₃H₂₁ClO₃ and a molecular weight of 380.87 g/mol. Its IUPAC name is 1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene.

Molecular Properties

• Compound Name: Chlorotrianisene
• PubChem CID: 11289
• Molecular Formula: C₂₃H₂₁ClO₃
• Molecular Weight: 380.87 g/mol
• Exact Mass: 380.12
• IUPAC Name: 1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene
• SMILES: COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
• InChIKey: BFPSDSIWYFKGBC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.87
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Chlorotrianisene?

The IUPAC name of Chlorotrianisene (CID 11289) is 1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene.

What is the SMILES notation for Chlorotrianisene?

The canonical SMILES for Chlorotrianisene is COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of Chlorotrianisene?

The InChIKey is BFPSDSIWYFKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3.

What are the key properties of Chlorotrianisene?

Chlorotrianisene has a molecular weight of 380.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Chlorotrianisene is sourced from PubChem (CID 11289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11289 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 610 — approved-drug record (CC BY-SA 4.0)

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