butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate

C15H14F3NO3 — CID 66712905

IUPACbutyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(C(F)(F)F)ccc2c1O
InChIInChI=1S/C15H14F3NO3/c1-2-3-6-22-14(21)12-13(20)11-5-4-10(15(16,17)18)7-9(11)8-19-12/h4-5,7-8,20H,2-3,6H2,1H3
InChIKeyLPKXNXTUEAAXLL-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.92
Rot. Bonds4

About butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate

butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate (PubChem CID 66712905) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
PubChem CID66712905
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Namebutyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(C(F)(F)F)ccc2c1O
InChIInChI=1S/C15H14F3NO3/c1-2-3-6-22-14(21)12-13(20)11-5-4-10(15(16,17)18)7-9(11)8-19-12/h4-5,7-8,20H,2-3,6H2,1H3
InChIKeyLPKXNXTUEAAXLL-UHFFFAOYSA-N
XLogP3.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The IUPAC name of butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate (CID 66712905) is butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The canonical SMILES for butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2cc(C(F)(F)F)ccc2c1O.
What is the InChIKey of butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
The InChIKey is LPKXNXTUEAAXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-2-3-6-22-14(21)12-13(20)11-5-4-10(15(16,17)18)7-9(11)8-19-12/h4-5,7-8,20H,2-3,6H2,1H3.
What are the key properties of butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate?
butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 66712905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).