7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid

C19H14F2INO4 — CID 70807612

IUPAC7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2cc(F)c(Cc3cccc(I)c3F)cc2c1=O
InChIInChI=1S/C19H14F2INO4/c20-14-8-16-12(18(25)13(19(26)27)9-23(16)4-5-24)7-11(14)6-10-2-1-3-15(22)17(10)21/h1-3,7-9,24H,4-6H2,(H,26,27)
InChIKeyZXPPHJIZXIAROR-UHFFFAOYSA-N
MW485.22 g/mol
LogP3.17
Rot. Bonds5

About 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid

7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 70807612) has the molecular formula C19H14F2INO4 and a molecular weight of 485.22 g/mol. Its IUPAC name is 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID70807612
Molecular FormulaC19H14F2INO4
Molecular Weight485.22 g/mol
Exact Mass484.99
IUPAC Name7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2cc(F)c(Cc3cccc(I)c3F)cc2c1=O
InChIInChI=1S/C19H14F2INO4/c20-14-8-16-12(18(25)13(19(26)27)9-23(16)4-5-24)7-11(14)6-10-2-1-3-15(22)17(10)21/h1-3,7-9,24H,4-6H2,(H,26,27)
InChIKeyZXPPHJIZXIAROR-UHFFFAOYSA-N
XLogP3.17
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587
6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277095
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 142898775
6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277019
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
CID 144602801
7-[3-(dimethylamino)propoxy]-6-[(2-fluoro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 143833116
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 70807612) is 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCO)c2cc(F)c(Cc3cccc(I)c3F)cc2c1=O.
What is the InChIKey of 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZXPPHJIZXIAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2INO4/c20-14-8-16-12(18(25)13(19(26)27)9-23(16)4-5-24)7-11(14)6-10-2-1-3-15(22)17(10)21/h1-3,7-9,24H,4-6H2,(H,26,27).
What are the key properties of 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 485.22 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70807612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).