butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate

C17H20ClNO4 — CID 174422912

IUPACbutyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cc(OCCC)ccc2c1O
InChIInChI=1S/C17H20ClNO4/c1-3-5-9-23-17(21)14-15(20)12-7-6-11(22-8-4-2)10-13(12)16(18)19-14/h6-7,10,20H,3-5,8-9H2,1-2H3
InChIKeyTUHRCKNHGSRMBU-UHFFFAOYSA-N
MW337.80 g/mol
LogP4.34
Rot. Bonds7

About butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate

butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate (PubChem CID 174422912) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
PubChem CID174422912
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namebutyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cc(OCCC)ccc2c1O
InChIInChI=1S/C17H20ClNO4/c1-3-5-9-23-17(21)14-15(20)12-7-6-11(22-8-4-2)10-13(12)16(18)19-14/h6-7,10,20H,3-5,8-9H2,1-2H3
InChIKeyTUHRCKNHGSRMBU-UHFFFAOYSA-N
XLogP4.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 54.34
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 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
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-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838

Frequently Asked Questions

What is the IUPAC name of butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate (CID 174422912) is butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2cc(OCCC)ccc2c1O.
What is the InChIKey of butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate?
The InChIKey is TUHRCKNHGSRMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-3-5-9-23-17(21)14-15(20)12-7-6-11(22-8-4-2)10-13(12)16(18)19-14/h6-7,10,20H,3-5,8-9H2,1-2H3.
What are the key properties of butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate?
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate has a molecular weight of 337.80 g/mol, XLogP of 4.34, 7 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-7-propoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 174422912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).