3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H28BrNO7 — CID 5058292

IUPAC3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C24H28BrNO7/c1-7-33-24(29)18-12(3)26-15-8-11(2)17(23(28)32-6)21(27)20(15)19(18)13-9-14(25)22(31-5)16(10-13)30-4/h9-11,17,19,26H,7-8H2,1-6H3
InChIKeyWDNBHSVPAFOFDJ-UHFFFAOYSA-N
MW522.39 g/mol
LogP3.64
Rot. Bonds6

About 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 5058292) has the molecular formula C24H28BrNO7 and a molecular weight of 522.39 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID5058292
Molecular FormulaC24H28BrNO7
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C24H28BrNO7/c1-7-33-24(29)18-12(3)26-15-8-11(2)17(23(28)32-6)21(27)20(15)19(18)13-9-14(25)22(31-5)16(10-13)30-4/h9-11,17,19,26H,7-8H2,1-6H3
InChIKeyWDNBHSVPAFOFDJ-UHFFFAOYSA-N
XLogP3.64
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 5058292) is 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is WDNBHSVPAFOFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO7/c1-7-33-24(29)18-12(3)26-15-8-11(2)17(23(28)32-6)21(27)20(15)19(18)13-9-14(25)22(31-5)16(10-13)30-4/h9-11,17,19,26H,7-8H2,1-6H3.
What are the key properties of 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 522.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 5058292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).