butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate

C23H22ClNO4 — CID 156786187

IUPACbutyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C2CC2)c2ccc(Oc3cccc(Cl)c3)cc2c1O
InChIInChI=1S/C23H22ClNO4/c1-2-3-11-28-23(27)21-22(26)19-13-17(29-16-6-4-5-15(24)12-16)9-10-18(19)20(25-21)14-7-8-14/h4-6,9-10,12-14,26H,2-3,7-8,11H2,1H3
InChIKeyRFYYDVOBXAHDJW-UHFFFAOYSA-N
MW411.89 g/mol
LogP6.22
Rot. Bonds7

About butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate

butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 156786187) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
PubChem CID156786187
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Namebutyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C2CC2)c2ccc(Oc3cccc(Cl)c3)cc2c1O
InChIInChI=1S/C23H22ClNO4/c1-2-3-11-28-23(27)21-22(26)19-13-17(29-16-6-4-5-15(24)12-16)9-10-18(19)20(25-21)14-7-8-14/h4-6,9-10,12-14,26H,2-3,7-8,11H2,1H3
InChIKeyRFYYDVOBXAHDJW-UHFFFAOYSA-N
XLogP6.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.22
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-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
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-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate
CID 142696956
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966

Frequently Asked Questions

What is the IUPAC name of butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate (CID 156786187) is butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(C2CC2)c2ccc(Oc3cccc(Cl)c3)cc2c1O.
What is the InChIKey of butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is RFYYDVOBXAHDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-2-3-11-28-23(27)21-22(26)19-13-17(29-16-6-4-5-15(24)12-16)9-10-18(19)20(25-21)14-7-8-14/h4-6,9-10,12-14,26H,2-3,7-8,11H2,1H3.
What are the key properties of butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate?
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 156786187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).