2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C21H22BrNO6 — CID 2854943

IUPAC2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C21H22BrNO6/c1-11-18(21(25)27-7-6-26-2)19(20-14(23-11)4-3-5-15(20)24)12-8-16-17(9-13(12)22)29-10-28-16/h8-9,19,23H,3-7,10H2,1-2H3
InChIKeyAQIXWWDWJXGUMS-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.34
Rot. Bonds5

About 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2854943) has the molecular formula C21H22BrNO6 and a molecular weight of 464.31 g/mol. Its IUPAC name is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2854943
Molecular FormulaC21H22BrNO6
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C21H22BrNO6/c1-11-18(21(25)27-7-6-26-2)19(20-14(23-11)4-3-5-15(20)24)12-8-16-17(9-13(12)22)29-10-28-16/h8-9,19,23H,3-7,10H2,1-2H3
InChIKeyAQIXWWDWJXGUMS-UHFFFAOYSA-N
XLogP3.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2854943) is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AQIXWWDWJXGUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6/c1-11-18(21(25)27-7-6-26-2)19(20-14(23-11)4-3-5-15(20)24)12-8-16-17(9-13(12)22)29-10-28-16/h8-9,19,23H,3-7,10H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 464.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2854943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).