5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide

C17H15BrClF2IN2O3 — CID 10166959

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
SMILESCC(C)(CO)ONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15BrClF2IN2O3/c1-17(2,7-25)27-24-16(26)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,25H,7H2,1-2H3,(H,24,26)
InChIKeyJAJYJOVHOFOWJR-UHFFFAOYSA-N
MW575.58 g/mol
LogP5.16
Rot. Bonds6

About 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide (PubChem CID 10166959) has the molecular formula C17H15BrClF2IN2O3 and a molecular weight of 575.58 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
PubChem CID10166959
Molecular FormulaC17H15BrClF2IN2O3
Molecular Weight575.58 g/mol
Exact Mass573.90
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
SMILESCC(C)(CO)ONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15BrClF2IN2O3/c1-17(2,7-25)27-24-16(26)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,25H,7H2,1-2H3,(H,24,26)
InChIKeyJAJYJOVHOFOWJR-UHFFFAOYSA-N
XLogP5.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 22286560
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide (CID 10166959) is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide is CC(C)(CO)ONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide?
The InChIKey is JAJYJOVHOFOWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2IN2O3/c1-17(2,7-25)27-24-16(26)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,25H,7H2,1-2H3,(H,24,26).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide has a molecular weight of 575.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide is sourced from PubChem (CID 10166959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).