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

C22H18ClF2IN2O4 — CID 22285949

IUPAC2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
SMILESO=C(NOCC(O)COc1ccccc1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C22H18ClF2IN2O4/c23-17-8-13(26)6-7-20(17)27-21-10-19(25)18(24)9-16(21)22(30)28-32-12-14(29)11-31-15-4-2-1-3-5-15/h1-10,14,27,29H,11-12H2,(H,28,30)
InChIKeyQXHHODSWMBFOLH-UHFFFAOYSA-N
MW574.75 g/mol
LogP5.07
Rot. Bonds9

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

2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide (PubChem CID 22285949) has the molecular formula C22H18ClF2IN2O4 and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
PubChem CID22285949
Molecular FormulaC22H18ClF2IN2O4
Molecular Weight574.75 g/mol
Exact Mass574.00
IUPAC Name2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
SMILESO=C(NOCC(O)COc1ccccc1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C22H18ClF2IN2O4/c23-17-8-13(26)6-7-20(17)27-21-10-19(25)18(24)9-16(21)22(30)28-32-12-14(29)11-31-15-4-2-1-3-5-15/h1-10,14,27,29H,11-12H2,(H,28,30)
InChIKeyQXHHODSWMBFOLH-UHFFFAOYSA-N
XLogP5.07
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 55.07
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-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
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
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22286222
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide
CID 22286043
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-chloro-2-(2-chloro-4-iodoanilino)-N-(2-ethoxyethoxy)-4-fluorobenzamide
CID 22286580
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide (CID 22285949) is 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide is O=C(NOCC(O)COc1ccccc1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
The InChIKey is QXHHODSWMBFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2IN2O4/c23-17-8-13(26)6-7-20(17)27-21-10-19(25)18(24)9-16(21)22(30)28-32-12-14(29)11-31-15-4-2-1-3-5-15/h1-10,14,27,29H,11-12H2,(H,28,30).
What are the key properties of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide?
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide has a molecular weight of 574.75 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide is sourced from PubChem (CID 22285949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).