2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H26BrNO6 — CID 2855830

IUPAC2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C23H26BrNO6/c1-12-19(22(27)29-6-5-28-4)20(13-7-17-18(8-14(13)24)31-11-30-17)21-15(25-12)9-23(2,3)10-16(21)26/h7-8,20,25H,5-6,9-11H2,1-4H3
InChIKeyKAYSRIRJOPZUIT-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.97
Rot. Bonds5

About 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2855830) has the molecular formula C23H26BrNO6 and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2855830
Molecular FormulaC23H26BrNO6
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C23H26BrNO6/c1-12-19(22(27)29-6-5-28-4)20(13-7-17-18(8-14(13)24)31-11-30-17)21-15(25-12)9-23(2,3)10-16(21)26/h7-8,20,25H,5-6,9-11H2,1-4H3
InChIKeyKAYSRIRJOPZUIT-UHFFFAOYSA-N
XLogP3.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.97
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)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2855830) is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KAYSRIRJOPZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO6/c1-12-19(22(27)29-6-5-28-4)20(13-7-17-18(8-14(13)24)31-11-30-17)21-15(25-12)9-23(2,3)10-16(21)26/h7-8,20,25H,5-6,9-11H2,1-4H3.
What are the key properties of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 492.37 g/mol, XLogP of 3.97, 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)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2855830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).