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

C21H28BrNO4 — CID 22175325

IUPACethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C21H28BrNO4/c1-6-8-11-27-18-16-12-14(22)9-10-15(16)19(24)23(13-21(3,4)5)17(18)20(25)26-7-2/h9-10,12H,6-8,11,13H2,1-5H3
InChIKeyORLXBBGNKMKOGY-UHFFFAOYSA-N
MW438.36 g/mol
LogP5.17
Rot. Bonds7

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

ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175325) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID22175325
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC Nameethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C21H28BrNO4/c1-6-8-11-27-18-16-12-14(22)9-10-15(16)19(24)23(13-21(3,4)5)17(18)20(25)26-7-2/h9-10,12H,6-8,11,13H2,1-5H3
InChIKeyORLXBBGNKMKOGY-UHFFFAOYSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.17
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-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate (CID 22175325) is ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate is CCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is ORLXBBGNKMKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-6-8-11-27-18-16-12-14(22)9-10-15(16)19(24)23(13-21(3,4)5)17(18)20(25)26-7-2/h9-10,12H,6-8,11,13H2,1-5H3.
What are the key properties of ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate?
ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 5.17, 7 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-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).