ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate

C24H26BrNO6 — CID 11799673

IUPACethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26BrNO6/c1-6-32-24(27)23-16(9-10-25)26-17-13-21(31-5)20(30-4)12-15(17)22(23)14-7-8-18(28-2)19(11-14)29-3/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyOQCGVPDWPMIXER-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.05
Rot. Bonds9

About ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate

ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate (PubChem CID 11799673) has the molecular formula C24H26BrNO6 and a molecular weight of 504.38 g/mol. Its IUPAC name is ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
PubChem CID11799673
Molecular FormulaC24H26BrNO6
Molecular Weight504.38 g/mol
Exact Mass503.09
IUPAC Nameethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26BrNO6/c1-6-32-24(27)23-16(9-10-25)26-17-13-21(31-5)20(30-4)12-15(17)22(23)14-7-8-18(28-2)19(11-14)29-3/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyOQCGVPDWPMIXER-UHFFFAOYSA-N
XLogP5.05
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate (CID 11799673) is ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate is CCOC(=O)c1c(CCBr)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate?
The InChIKey is OQCGVPDWPMIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO6/c1-6-32-24(27)23-16(9-10-25)26-17-13-21(31-5)20(30-4)12-15(17)22(23)14-7-8-18(28-2)19(11-14)29-3/h7-8,11-13H,6,9-10H2,1-5H3.
What are the key properties of ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate?
ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate is sourced from PubChem (CID 11799673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).