butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate

C20H18ClNO4 — CID 86595469

IUPACbutyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C20H18ClNO4/c1-2-3-11-25-20(24)17-18(23)16-12-14(9-10-15(16)19(21)22-17)26-13-7-5-4-6-8-13/h4-10,12,23H,2-3,11H2,1H3
InChIKeyRPRAPAIOFQXEFQ-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.34
Rot. Bonds6

About butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate

butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate (PubChem CID 86595469) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
PubChem CID86595469
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Namebutyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C20H18ClNO4/c1-2-3-11-25-20(24)17-18(23)16-12-14(9-10-15(16)19(21)22-17)26-13-7-5-4-6-8-13/h4-10,12,23H,2-3,11H2,1H3
InChIKeyRPRAPAIOFQXEFQ-UHFFFAOYSA-N
XLogP5.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.34
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-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-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902

Frequently Asked Questions

What is the IUPAC name of butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate (CID 86595469) is butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2ccc(Oc3ccccc3)cc2c1O.
What is the InChIKey of butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate?
The InChIKey is RPRAPAIOFQXEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-2-3-11-25-20(24)17-18(23)16-12-14(9-10-15(16)19(21)22-17)26-13-7-5-4-6-8-13/h4-10,12,23H,2-3,11H2,1H3.
What are the key properties of butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate?
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 86595469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).