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

C20H17ClFNO4 — CID 87120268

IUPACbutyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C20H17ClFNO4/c1-2-3-10-26-20(25)17-18(24)16-11-14(8-9-15(16)19(21)23-17)27-13-6-4-12(22)5-7-13/h4-9,11,24H,2-3,10H2,1H3
InChIKeyYUZTURIDSNNCMP-UHFFFAOYSA-N
MW389.81 g/mol
LogP5.48
Rot. Bonds6

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

butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 87120268) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
PubChem CID87120268
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namebutyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C20H17ClFNO4/c1-2-3-10-26-20(25)17-18(24)16-11-14(8-9-15(16)19(21)23-17)27-13-6-4-12(22)5-7-13/h4-9,11,24H,2-3,10H2,1H3
InChIKeyYUZTURIDSNNCMP-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571

Frequently Asked Questions

What is the IUPAC name of butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate (CID 87120268) is butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccc(F)cc3)cc2c1O.
What is the InChIKey of butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is YUZTURIDSNNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-2-3-10-26-20(25)17-18(24)16-11-14(8-9-15(16)19(21)23-17)27-13-6-4-12(22)5-7-13/h4-9,11,24H,2-3,10H2,1H3.
What are the key properties of butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate?
butyl 1-chloro-6-(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 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 87120268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).