tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate

C23H29Cl2NO6 — CID 22175182

IUPACtert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)n(CCC(=O)OCC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H29Cl2NO6/c1-6-8-11-31-20-14-12-16(24)17(25)13-15(14)21(28)26(10-9-18(27)30-7-2)19(20)22(29)32-23(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyPAQAKKQCHFEUTQ-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.40
Rot. Bonds9

About tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate

tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175182) has the molecular formula C23H29Cl2NO6 and a molecular weight of 486.39 g/mol. Its IUPAC name is tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID22175182
Molecular FormulaC23H29Cl2NO6
Molecular Weight486.39 g/mol
Exact Mass485.14
IUPAC Nametert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)n(CCC(=O)OCC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H29Cl2NO6/c1-6-8-11-31-20-14-12-16(24)17(25)13-15(14)21(28)26(10-9-18(27)30-7-2)19(20)22(29)32-23(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyPAQAKKQCHFEUTQ-UHFFFAOYSA-N
XLogP5.40
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dichloro-2-(3-propoxy-piperidine-1-carbonyl)-benzoic acid
CID 646282
Ethyl 6,7-dichloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 22175493
tert-Butyl 6,7-dichloro-2-neopentyl-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 23102887
Methyl 4-chloro-2-[3-(4-chloro-2-methylphenyl)-1-(2-ethoxy-2-oxoethyl)-4-oxoazet-2-yl]benzoate
CID 20228419
6,7-Dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one
CID 22175176
Ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
CID 22175216
4-Butoxy-6,7-dichloro-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
CID 22175237
1-[2-[3-(Aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid
CID 22175240
4-Butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one
CID 22175253
6-Chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1(2H)-one
CID 22175268
tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate
CID 22175278
3-(1-Amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate (CID 22175182) is tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)n(CCC(=O)OCC)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is PAQAKKQCHFEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO6/c1-6-8-11-31-20-14-12-16(24)17(25)13-15(14)21(28)26(10-9-18(27)30-7-2)19(20)22(29)32-23(3,4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate?
tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 486.39 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).