3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid

C18H14F3IN2O4 — CID 144631740

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H14F3IN2O4/c19-12-7-10(22)3-4-13(12)23-17-11(18(26)27)6-9(15(20)16(17)21)8-24-14(25)2-1-5-28-24/h3-4,6-7,23H,1-2,5,8H2,(H,26,27)
InChIKeyWHLNKOGFSGKNKO-UHFFFAOYSA-N
MW506.22 g/mol
LogP4.20
Rot. Bonds5

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid (PubChem CID 144631740) has the molecular formula C18H14F3IN2O4 and a molecular weight of 506.22 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid
PubChem CID144631740
Molecular FormulaC18H14F3IN2O4
Molecular Weight506.22 g/mol
Exact Mass506.00
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H14F3IN2O4/c19-12-7-10(22)3-4-13(12)23-17-11(18(26)27)6-9(15(20)16(17)21)8-24-14(25)2-1-5-28-24/h3-4,6-7,23H,1-2,5,8H2,(H,26,27)
InChIKeyWHLNKOGFSGKNKO-UHFFFAOYSA-N
XLogP4.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.22
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid with MolForge

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Related Compounds

5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 11592297
7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 175247154
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348028
(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate
CID 141148932
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 151479405
4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 174235320
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
CID 156808726
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid (CID 144631740) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid is O=C(O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid?
The InChIKey is WHLNKOGFSGKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3IN2O4/c19-12-7-10(22)3-4-13(12)23-17-11(18(26)27)6-9(15(20)16(17)21)8-24-14(25)2-1-5-28-24/h3-4,6-7,23H,1-2,5,8H2,(H,26,27).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid has a molecular weight of 506.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid is sourced from PubChem (CID 144631740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).