butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

C20H18FNO4 — CID 66712966

IUPACbutyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H18FNO4/c1-2-3-10-25-20(24)18-19(23)17-9-8-16(11-13(17)12-22-18)26-15-6-4-14(21)5-7-15/h4-9,11-12,23H,2-3,10H2,1H3
InChIKeyHBQIMIUTMVTQRW-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.83
Rot. Bonds6

About butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate

butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 66712966) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
PubChem CID66712966
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Namebutyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C20H18FNO4/c1-2-3-10-25-20(24)18-19(23)17-9-8-16(11-13(17)12-22-18)26-15-6-4-14(21)5-7-15/h4-9,11-12,23H,2-3,10H2,1H3
InChIKeyHBQIMIUTMVTQRW-UHFFFAOYSA-N
XLogP4.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.83
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 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629
butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
CID 67233909
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472

Frequently Asked Questions

What is the IUPAC name of butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (CID 66712966) is butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O.
What is the InChIKey of butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is HBQIMIUTMVTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-2-3-10-25-20(24)18-19(23)17-9-8-16(11-13(17)12-22-18)26-15-6-4-14(21)5-7-15/h4-9,11-12,23H,2-3,10H2,1H3.
What are the key properties of butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 66712966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).