Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate

C₂₀H₁₈ClNO₃ — CID 86014617

About Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate

Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate (PubChem CID 86014617) has the molecular formula C₂₀H₁₈ClNO₃ and a molecular weight of 355.82 g/mol. Its IUPAC name is butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
• PubChem CID: 86014617
• Molecular Formula: C₂₀H₁₈ClNO₃
• Molecular Weight: 355.82 g/mol
• Exact Mass: 355.10
• IUPAC Name: butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
• SMILES: CCCCOC(=O)c1nc(Cl)c2cccc(-c3ccccc3)c2c1O
• InChI: InChI=1S/C20H18ClNO3/c1-2-3-12-25-20(24)17-18(23)16-14(13-8-5-4-6-9-13)10-7-11-15(16)19(21)22-17/h4-11,23H,2-3,12H2,1H3
• InChIKey: MDSRRKLMIGSIOM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?

The IUPAC name of Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate (CID 86014617) is butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate.

What is the SMILES notation for Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?

The canonical SMILES for Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2cccc(-c3ccccc3)c2c1O.

What is the InChIKey of Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?

The InChIKey is MDSRRKLMIGSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-2-3-12-25-20(24)17-18(23)16-14(13-8-5-4-6-9-13)10-7-11-15(16)19(21)22-17/h4-11,23H,2-3,12H2,1H3.

What are the key properties of Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?

Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 86014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86014617 — identifiers, structure, computed properties (public domain)

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