5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide

C18H18ClF2IN2O3 — CID 22286180

IUPAC5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)(O)CCONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18ClF2IN2O3/c1-18(2,26)5-6-27-24-17(25)11-8-12(19)13(20)9-16(11)23-15-4-3-10(22)7-14(15)21/h3-4,7-9,23,26H,5-6H2,1-2H3,(H,24,25)
InChIKeyACJUDTFSQACDDJ-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.79
Rot. Bonds7

About 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide

5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide (PubChem CID 22286180) has the molecular formula C18H18ClF2IN2O3 and a molecular weight of 510.71 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
PubChem CID22286180
Molecular FormulaC18H18ClF2IN2O3
Molecular Weight510.71 g/mol
Exact Mass510.00
IUPAC Name5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)(O)CCONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18ClF2IN2O3/c1-18(2,26)5-6-27-24-17(25)11-8-12(19)13(20)9-16(11)23-15-4-3-10(22)7-14(15)21/h3-4,7-9,23,26H,5-6H2,1-2H3,(H,24,25)
InChIKeyACJUDTFSQACDDJ-UHFFFAOYSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.79
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

5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
5-chloro-2-(2-chloro-4-iodoanilino)-N-(2-ethoxyethoxy)-4-fluorobenzamide
CID 22286580
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide
CID 11444193

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide?
The IUPAC name of 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide (CID 22286180) is 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide.
What is the SMILES notation for 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide?
The canonical SMILES for 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide is CC(C)(O)CCONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1F.
What is the InChIKey of 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide?
The InChIKey is ACJUDTFSQACDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN2O3/c1-18(2,26)5-6-27-24-17(25)11-8-12(19)13(20)9-16(11)23-15-4-3-10(22)7-14(15)21/h3-4,7-9,23,26H,5-6H2,1-2H3,(H,24,25).
What are the key properties of 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide?
5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide has a molecular weight of 510.71 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide is sourced from PubChem (CID 22286180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).