butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate

C21H20FNO5 — CID 66712881

IUPACbutyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccc(Oc3cc(F)cc(OC)c3)cc2c1O
InChIInChI=1S/C21H20FNO5/c1-3-4-7-27-21(25)19-20(24)18-11-15(6-5-13(18)12-23-19)28-17-9-14(22)8-16(10-17)26-2/h5-6,8-12,24H,3-4,7H2,1-2H3
InChIKeyZYJFHEAICFTVNV-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.84
Rot. Bonds7

About butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate

butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 66712881) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
PubChem CID66712881
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Namebutyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccc(Oc3cc(F)cc(OC)c3)cc2c1O
InChIInChI=1S/C21H20FNO5/c1-3-4-7-27-21(25)19-20(24)18-11-15(6-5-13(18)12-23-19)28-17-9-14(22)8-16(10-17)26-2/h5-6,8-12,24H,3-4,7H2,1-2H3
InChIKeyZYJFHEAICFTVNV-UHFFFAOYSA-N
XLogP4.84
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.84
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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Related Compounds

butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
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 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
CID 67233909
butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
CID 132553399
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
CID 69069854

Frequently Asked Questions

What is the IUPAC name of butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate (CID 66712881) is butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2ccc(Oc3cc(F)cc(OC)c3)cc2c1O.
What is the InChIKey of butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is ZYJFHEAICFTVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-3-4-7-27-21(25)19-20(24)18-11-15(6-5-13(18)12-23-19)28-17-9-14(22)8-16(10-17)26-2/h5-6,8-12,24H,3-4,7H2,1-2H3.
What are the key properties of butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate?
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 66712881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).