ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate

C19H23Cl2NO4 — CID 22175216

IUPACethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C19H23Cl2NO4/c1-5-7-8-26-17-12-9-14(20)15(21)10-13(12)18(23)22(11(3)4)16(17)19(24)25-6-2/h9-11H,5-8H2,1-4H3
InChIKeyJJQUBXUUNMBFPP-UHFFFAOYSA-N
MW400.30 g/mol
LogP5.24
Rot. Bonds7

About ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate

ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate (PubChem CID 22175216) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
PubChem CID22175216
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C19H23Cl2NO4/c1-5-7-8-26-17-12-9-14(20)15(21)10-13(12)18(23)22(11(3)4)16(17)19(24)25-6-2/h9-11H,5-8H2,1-4H3
InChIKeyJJQUBXUUNMBFPP-UHFFFAOYSA-N
XLogP5.24
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 55.24
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 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate (CID 22175216) is ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate is CCCCOc1c(C(=O)OCC)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The InChIKey is JJQUBXUUNMBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c1-5-7-8-26-17-12-9-14(20)15(21)10-13(12)18(23)22(11(3)4)16(17)19(24)25-6-2/h9-11H,5-8H2,1-4H3.
What are the key properties of ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate has a molecular weight of 400.30 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 22175216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).