1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid

C19H14BrF2NO3 — CID 90828095

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2c(F)cccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H14BrF2NO3/c1-2-14-17(19(25)26)18(24)16-12(21)4-3-5-15(16)23(14)9-10-6-7-11(20)8-13(10)22/h3-8H,2,9H2,1H3,(H,25,26)
InChIKeyIDRNCQZZXRDEFX-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.35
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 90828095) has the molecular formula C19H14BrF2NO3 and a molecular weight of 422.23 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID90828095
Molecular FormulaC19H14BrF2NO3
Molecular Weight422.23 g/mol
Exact Mass421.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2c(F)cccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H14BrF2NO3/c1-2-14-17(19(25)26)18(24)16-12(21)4-3-5-15(16)23(14)9-10-6-7-11(20)8-13(10)22/h3-8H,2,9H2,1H3,(H,25,26)
InChIKeyIDRNCQZZXRDEFX-UHFFFAOYSA-N
XLogP4.35
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
CID 14458984
9-[(4-bromo-2-fluorophenyl)methyl]-7-(4-chlorophenyl)carbazole-4-carboxamide
CID 174414567
CID 166076858
CID 166076858
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
CID 19806376
2-(2,5-diethylphenyl)-6-fluorobenzoic acid
CID 114560395
1-[(4-bromo-2-fluorophenyl)methyl]-2H-indazol-3-one
CID 15084548
9-[(4-bromo-2-fluorophenyl)methyl]-7-(furan-2-yl)carbazole-4-carboxamide
CID 174414316
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
CID 10071161
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 90828095) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2c(F)cccc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IDRNCQZZXRDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2NO3/c1-2-14-17(19(25)26)18(24)16-12(21)4-3-5-15(16)23(14)9-10-6-7-11(20)8-13(10)22/h3-8H,2,9H2,1H3,(H,25,26).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90828095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).