5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide

C17H15BrClF2IN2O3 — CID 22286591

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
SMILESCC(CCO)ONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15BrClF2IN2O3/c1-8(4-5-25)27-24-17(26)10-7-11(18)14(20)15(21)16(10)23-13-3-2-9(22)6-12(13)19/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26)
InChIKeyXODHOQXYDGXSDX-UHFFFAOYSA-N
MW575.58 g/mol
LogP5.16
Rot. Bonds7

About 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide (PubChem CID 22286591) 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-(4-hydroxybutan-2-yloxy)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
PubChem CID22286591
Molecular FormulaC17H15BrClF2IN2O3
Molecular Weight575.58 g/mol
Exact Mass573.90
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
SMILESCC(CCO)ONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15BrClF2IN2O3/c1-8(4-5-25)27-24-17(26)10-7-11(18)14(20)15(21)16(10)23-13-3-2-9(22)6-12(13)19/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26)
InChIKeyXODHOQXYDGXSDX-UHFFFAOYSA-N
XLogP5.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
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-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
5-chloro-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide (CID 22286591) is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide is CC(CCO)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-(4-hydroxybutan-2-yloxy)benzamide?
The InChIKey is XODHOQXYDGXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2IN2O3/c1-8(4-5-25)27-24-17(26)10-7-11(18)14(20)15(21)16(10)23-13-3-2-9(22)6-12(13)19/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide has a molecular weight of 575.58 g/mol, XLogP of 5.16, 7 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-(4-hydroxybutan-2-yloxy)benzamide is sourced from PubChem (CID 22286591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).