ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate

C21H18BrNO4 — CID 1068824

IUPACethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate
SMILESCCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O
InChIInChI=1S/C21H18BrNO4/c1-3-26-18(25)12-27-21-19(13(2)24)20(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-21/h4-11H,3,12H2,1-2H3
InChIKeyYLQSFMGQHNLGBV-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.81
Rot. Bonds6

About ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate

ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate (PubChem CID 1068824) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate
PubChem CID1068824
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Nameethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate
SMILESCCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O
InChIInChI=1S/C21H18BrNO4/c1-3-26-18(25)12-27-21-19(13(2)24)20(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-21/h4-11H,3,12H2,1-2H3
InChIKeyYLQSFMGQHNLGBV-UHFFFAOYSA-N
XLogP4.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate?
The IUPAC name of ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate (CID 1068824) is ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate?
The canonical SMILES for ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate is CCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O.
What is the InChIKey of ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate?
The InChIKey is YLQSFMGQHNLGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-3-26-18(25)12-27-21-19(13(2)24)20(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-21/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate?
ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate has a molecular weight of 428.28 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxyacetate is sourced from PubChem (CID 1068824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).