8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

C19H13F3INO3 — CID 162605099

IUPAC8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESC=Ic1cccc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H13F3INO3/c1-23-15-4-2-3-13-16(15)24(10-14(17(13)25)18(26)27)9-11-5-7-12(8-6-11)19(20,21)22/h2-8,10H,1,9H2,(H,26,27)
InChIKeyJLBAIPDNUZVCSE-UHFFFAOYSA-N
MW487.22 g/mol
LogP4.34
Rot. Bonds4

About 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 162605099) has the molecular formula C19H13F3INO3 and a molecular weight of 487.22 g/mol. Its IUPAC name is 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID162605099
Molecular FormulaC19H13F3INO3
Molecular Weight487.22 g/mol
Exact Mass486.99
IUPAC Name8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESC=Ic1cccc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H13F3INO3/c1-23-15-4-2-3-13-16(15)24(10-14(17(13)25)18(26)27)9-11-5-7-12(8-6-11)19(20,21)22/h2-8,10H,1,9H2,(H,26,27)
InChIKeyJLBAIPDNUZVCSE-UHFFFAOYSA-N
XLogP4.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 43831649
8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225486
8-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
CID 82250393
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 52915150
8-fluoro-1-[[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225382
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
CID 68559621
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448

Frequently Asked Questions

What is the IUPAC name of 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (CID 162605099) is 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is C=Ic1cccc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is JLBAIPDNUZVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3INO3/c1-23-15-4-2-3-13-16(15)24(10-14(17(13)25)18(26)27)9-11-5-7-12(8-6-11)19(20,21)22/h2-8,10H,1,9H2,(H,26,27).
What are the key properties of 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 487.22 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 162605099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).