ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate

C20H26BrNO4 — CID 22175807

IUPACethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H26BrNO4/c1-5-7-10-26-18-16-11-14(21)8-9-15(16)19(23)22(12-13(3)4)17(18)20(24)25-6-2/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyJODZEMALCOCEFQ-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.78
Rot. Bonds8

About ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate

ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175807) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID22175807
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nameethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H26BrNO4/c1-5-7-10-26-18-16-11-14(21)8-9-15(16)19(23)22(12-13(3)4)17(18)20(24)25-6-2/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyJODZEMALCOCEFQ-UHFFFAOYSA-N
XLogP4.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate (CID 22175807) is ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate is CCCCOc1c(C(=O)OCC)n(CC(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is JODZEMALCOCEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-5-7-10-26-18-16-11-14(21)8-9-15(16)19(23)22(12-13(3)4)17(18)20(24)25-6-2/h8-9,11,13H,5-7,10,12H2,1-4H3.
What are the key properties of ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate?
ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).