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

C18H13BrClNO4 — CID 102284659

IUPACethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C18H13BrClNO4/c1-2-24-18(23)13-9-21-15-8-14(19)16(7-12(15)17(13)22)25-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22)
InChIKeyGPDFRGXMRODXIA-UHFFFAOYSA-N
MW422.66 g/mol
LogP4.91
Rot. Bonds4

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

ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 102284659) has the molecular formula C18H13BrClNO4 and a molecular weight of 422.66 g/mol. Its IUPAC name is ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID102284659
Molecular FormulaC18H13BrClNO4
Molecular Weight422.66 g/mol
Exact Mass420.97
IUPAC Nameethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C18H13BrClNO4/c1-2-24-18(23)13-9-21-15-8-14(19)16(7-12(15)17(13)22)25-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22)
InChIKeyGPDFRGXMRODXIA-UHFFFAOYSA-N
XLogP4.91
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
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 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849905

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate (CID 102284659) is ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Br)c(Oc3ccc(Cl)cc3)cc2c1=O.
What is the InChIKey of ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GPDFRGXMRODXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO4/c1-2-24-18(23)13-9-21-15-8-14(19)16(7-12(15)17(13)22)25-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 422.66 g/mol, XLogP of 4.91, 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-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 102284659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).