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

C19H21ClFIN2O3 — CID 22286040

IUPAC5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(Cl)cc1C(=O)NOCCC(C)(C)O
InChIInChI=1S/C19H21ClFIN2O3/c1-11-8-12(22)4-5-16(11)23-17-10-15(21)14(20)9-13(17)18(25)24-27-7-6-19(2,3)26/h4-5,8-10,23,26H,6-7H2,1-3H3,(H,24,25)
InChIKeyOABXVKLFHAEPMF-UHFFFAOYSA-N
MW506.74 g/mol
LogP4.96
Rot. Bonds7

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

5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286040) has the molecular formula C19H21ClFIN2O3 and a molecular weight of 506.74 g/mol. Its IUPAC name is 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286040
Molecular FormulaC19H21ClFIN2O3
Molecular Weight506.74 g/mol
Exact Mass506.03
IUPAC Name5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(Cl)cc1C(=O)NOCCC(C)(C)O
InChIInChI=1S/C19H21ClFIN2O3/c1-11-8-12(22)4-5-16(11)23-17-10-15(21)14(20)9-13(17)18(25)24-27-7-6-19(2,3)26/h4-5,8-10,23,26H,6-7H2,1-3H3,(H,24,25)
InChIKeyOABXVKLFHAEPMF-UHFFFAOYSA-N
XLogP4.96
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.74
LogP ≤ 54.96
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-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286180
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574
5-chloro-2-(2-chloro-4-iodoanilino)-N-(2-ethoxyethoxy)-4-fluorobenzamide
CID 22286580
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22286040) is 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(F)c(Cl)cc1C(=O)NOCCC(C)(C)O.
What is the InChIKey of 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is OABXVKLFHAEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFIN2O3/c1-11-8-12(22)4-5-16(11)23-17-10-15(21)14(20)9-13(17)18(25)24-27-7-6-19(2,3)26/h4-5,8-10,23,26H,6-7H2,1-3H3,(H,24,25).
What are the key properties of 5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide?
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 506.74 g/mol, XLogP of 4.96, 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-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).