butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

C20H17ClFNO4 — CID 66712902

IUPACbutyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O
InChIInChI=1S/C20H17ClFNO4/c1-2-3-8-26-20(25)18-19(24)15-9-13(5-4-12(15)11-23-18)27-14-6-7-17(22)16(21)10-14/h4-7,9-11,24H,2-3,8H2,1H3
InChIKeyUGAREZLLQROYQH-UHFFFAOYSA-N
MW389.81 g/mol
LogP5.48
Rot. Bonds6

About butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 66712902) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
PubChem CID66712902
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namebutyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O
InChIInChI=1S/C20H17ClFNO4/c1-2-3-8-26-20(25)18-19(24)15-9-13(5-4-12(15)11-23-18)27-14-6-7-17(22)16(21)10-14/h4-7,9-11,24H,2-3,8H2,1H3
InChIKeyUGAREZLLQROYQH-UHFFFAOYSA-N
XLogP5.48
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.81
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573

Frequently Asked Questions

What is the IUPAC name of butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (CID 66712902) is butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O.
What is the InChIKey of butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is UGAREZLLQROYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-2-3-8-26-20(25)18-19(24)15-9-13(5-4-12(15)11-23-18)27-14-6-7-17(22)16(21)10-14/h4-7,9-11,24H,2-3,8H2,1H3.
What are the key properties of butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 66712902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).