ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate

C18H13Br2NO4 — CID 102284658

IUPACethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Br)cc3)cc2c1=O
InChIInChI=1S/C18H13Br2NO4/c1-2-24-18(23)13-9-21-15-8-14(20)16(7-12(15)17(13)22)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3,(H,21,22)
InChIKeyRVWWYODBRKNWFR-UHFFFAOYSA-N
MW467.11 g/mol
LogP5.02
Rot. Bonds4

About ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 102284658) has the molecular formula C18H13Br2NO4 and a molecular weight of 467.11 g/mol. Its IUPAC name is ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID102284658
Molecular FormulaC18H13Br2NO4
Molecular Weight467.11 g/mol
Exact Mass464.92
IUPAC Nameethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Br)cc3)cc2c1=O
InChIInChI=1S/C18H13Br2NO4/c1-2-24-18(23)13-9-21-15-8-14(20)16(7-12(15)17(13)22)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3,(H,21,22)
InChIKeyRVWWYODBRKNWFR-UHFFFAOYSA-N
XLogP5.02
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.11
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate (CID 102284658) is ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Br)cc3)cc2c1=O.
What is the InChIKey of ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is RVWWYODBRKNWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2NO4/c1-2-24-18(23)13-9-21-15-8-14(20)16(7-12(15)17(13)22)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 467.11 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 102284658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).