butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

C21H17FN2O4 — CID 67110031

IUPACbutyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C21H17FN2O4/c1-2-3-10-27-21(26)19-20(25)17-11-15(8-9-16(17)18(12-23)24-19)28-14-6-4-13(22)5-7-14/h4-9,11,25H,2-3,10H2,1H3
InChIKeyYHPCDFXBCYXRQZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.70
Rot. Bonds6

About butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 67110031) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
PubChem CID67110031
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Namebutyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C21H17FN2O4/c1-2-3-10-27-21(26)19-20(25)17-11-15(8-9-16(17)18(12-23)24-19)28-14-6-4-13(22)5-7-14/h4-9,11,25H,2-3,10H2,1H3
InChIKeyYHPCDFXBCYXRQZ-UHFFFAOYSA-N
XLogP4.70
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (CID 67110031) is butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc(F)cc3)cc2c1O.
What is the InChIKey of butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is YHPCDFXBCYXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-2-3-10-27-21(26)19-20(25)17-11-15(8-9-16(17)18(12-23)24-19)28-14-6-4-13(22)5-7-14/h4-9,11,25H,2-3,10H2,1H3.
What are the key properties of butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-cyano-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 67110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).