3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide

C18H18F3IN2O3 — CID 22286512

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
SMILESCCC(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18F3IN2O3/c1-2-11(25)7-8-27-24-18(26)12-4-5-13(19)16(21)17(12)23-15-6-3-10(22)9-14(15)20/h3-6,9,11,23,25H,2,7-8H2,1H3,(H,24,26)
InChIKeyLUUDRRNJDUABKH-UHFFFAOYSA-N
MW494.25 g/mol
LogP4.27
Rot. Bonds8

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide (PubChem CID 22286512) has the molecular formula C18H18F3IN2O3 and a molecular weight of 494.25 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
PubChem CID22286512
Molecular FormulaC18H18F3IN2O3
Molecular Weight494.25 g/mol
Exact Mass494.03
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
SMILESCCC(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18F3IN2O3/c1-2-11(25)7-8-27-24-18(26)12-4-5-13(19)16(21)17(12)23-15-6-3-10(22)9-14(15)20/h3-6,9,11,23,25H,2,7-8H2,1H3,(H,24,26)
InChIKeyLUUDRRNJDUABKH-UHFFFAOYSA-N
XLogP4.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.25
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid
CID 87690816
2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid
CID 169445374
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 87923083
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide (CID 22286512) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide is CCC(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide?
The InChIKey is LUUDRRNJDUABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3IN2O3/c1-2-11(25)7-8-27-24-18(26)12-4-5-13(19)16(21)17(12)23-15-6-3-10(22)9-14(15)20/h3-6,9,11,23,25H,2,7-8H2,1H3,(H,24,26).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide has a molecular weight of 494.25 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 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)-N-(3-hydroxypentoxy)benzamide is sourced from PubChem (CID 22286512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).