ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate

C24H14Br2Cl4F2N2O6 — CID 175846313

IUPACethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1c(O)c2cc(Cl)c(Br)c(F)c2[nH]c1=O
InChIInChI=1S/C12H6BrCl3FNO2.C12H8BrClFNO4/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16;1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3;3H,2H2,1H3,(H2,16,17,18)
InChIKeyXHEQQAXOUKDZQS-UHFFFAOYSA-N
MW766.00 g/mol
LogP8.24
Rot. Bonds4

About ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate

ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate (PubChem CID 175846313) has the molecular formula C24H14Br2Cl4F2N2O6 and a molecular weight of 766.00 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
PubChem CID175846313
Molecular FormulaC24H14Br2Cl4F2N2O6
Molecular Weight766.00 g/mol
Exact Mass761.79
IUPAC Nameethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1c(O)c2cc(Cl)c(Br)c(F)c2[nH]c1=O
InChIInChI=1S/C12H6BrCl3FNO2.C12H8BrClFNO4/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16;1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3;3H,2H2,1H3,(H2,16,17,18)
InChIKeyXHEQQAXOUKDZQS-UHFFFAOYSA-N
XLogP8.24
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.00
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
CID 155387599
ethyl 8-chloro-5-fluoro-4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carboxylate
CID 167020392
acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride
CID 158324414
7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
CID 166165372
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
CID 54686579
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate
CID 172700717
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one
CID 155244462
ethyl 5,7-diethyl-4-hydroxy-2-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 54684680

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate (CID 175846313) is ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1c(O)c2cc(Cl)c(Br)c(F)c2[nH]c1=O.
What is the InChIKey of ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
The InChIKey is XHEQQAXOUKDZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl3FNO2.C12H8BrClFNO4/c1-2-20-12(19)6-8(15)4-3-5(14)7(13)9(17)10(4)18-11(6)16;1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3;3H,2H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate?
ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate has a molecular weight of 766.00 g/mol, XLogP of 8.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 175846313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).