5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide

C22H17BrClF2IN2O4 — CID 22271598

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
SMILESO=C(NOCC(O)COc1ccccc1)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C22H17BrClF2IN2O4/c23-16-9-15(21(20(26)19(16)25)28-18-7-6-12(27)8-17(18)24)22(31)29-33-11-13(30)10-32-14-4-2-1-3-5-14/h1-9,13,28,30H,10-11H2,(H,29,31)
InChIKeyDCLSOIXXCBNLBR-UHFFFAOYSA-N
MW653.65 g/mol
LogP5.83
Rot. Bonds9

About 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide (PubChem CID 22271598) has the molecular formula C22H17BrClF2IN2O4 and a molecular weight of 653.65 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
PubChem CID22271598
Molecular FormulaC22H17BrClF2IN2O4
Molecular Weight653.65 g/mol
Exact Mass651.91
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
SMILESO=C(NOCC(O)COc1ccccc1)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C22H17BrClF2IN2O4/c23-16-9-15(21(20(26)19(16)25)28-18-7-6-12(27)8-17(18)24)22(31)29-33-11-13(30)10-32-14-4-2-1-3-5-14/h1-9,13,28,30H,10-11H2,(H,29,31)
InChIKeyDCLSOIXXCBNLBR-UHFFFAOYSA-N
XLogP5.83
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.65
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
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-(2-hydroxy-3-phenoxypropoxy)benzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide (CID 22271598) is 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide is O=C(NOCC(O)COc1ccccc1)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-(2-hydroxy-3-phenoxypropoxy)benzamide?
The InChIKey is DCLSOIXXCBNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF2IN2O4/c23-16-9-15(21(20(26)19(16)25)28-18-7-6-12(27)8-17(18)24)22(31)29-33-11-13(30)10-32-14-4-2-1-3-5-14/h1-9,13,28,30H,10-11H2,(H,29,31).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide has a molecular weight of 653.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide is sourced from PubChem (CID 22271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).