5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

C18H19BrFIN2O4 — CID 22286321

IUPAC5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCOC(CO)CONC(=O)c1cc(Br)c(F)cc1Nc1ccc(I)cc1C
InChIInChI=1S/C18H19BrFIN2O4/c1-10-5-11(21)3-4-16(10)22-17-7-15(20)14(19)6-13(17)18(25)23-27-9-12(8-24)26-2/h3-7,12,22,24H,8-9H2,1-2H3,(H,23,25)
InChIKeyOXDMJLOKMHJLJY-UHFFFAOYSA-N
MW553.17 g/mol
LogP3.91
Rot. Bonds8

About 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286321) has the molecular formula C18H19BrFIN2O4 and a molecular weight of 553.17 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286321
Molecular FormulaC18H19BrFIN2O4
Molecular Weight553.17 g/mol
Exact Mass551.96
IUPAC Name5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCOC(CO)CONC(=O)c1cc(Br)c(F)cc1Nc1ccc(I)cc1C
InChIInChI=1S/C18H19BrFIN2O4/c1-10-5-11(21)3-4-16(10)22-17-7-15(20)14(19)6-13(17)18(25)23-27-9-12(8-24)26-2/h3-7,12,22,24H,8-9H2,1-2H3,(H,23,25)
InChIKeyOXDMJLOKMHJLJY-UHFFFAOYSA-N
XLogP3.91
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.17
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87737791
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22286321) is 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is COC(CO)CONC(=O)c1cc(Br)c(F)cc1Nc1ccc(I)cc1C.
What is the InChIKey of 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is OXDMJLOKMHJLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFIN2O4/c1-10-5-11(21)3-4-16(10)22-17-7-15(20)14(19)6-13(17)18(25)23-27-9-12(8-24)26-2/h3-7,12,22,24H,8-9H2,1-2H3,(H,23,25).
What are the key properties of 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 553.17 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).