2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide

C18H18ClF2IN2O3 — CID 22286452

IUPAC2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
SMILESCCCC(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18ClF2IN2O3/c1-2-3-11(25)9-27-24-18(26)12-5-6-14(20)16(21)17(12)23-15-7-4-10(22)8-13(15)19/h4-8,11,23,25H,2-3,9H2,1H3,(H,24,26)
InChIKeyKWUFQDYAUJHTJX-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.79
Rot. Bonds8

About 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide

2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide (PubChem CID 22286452) has the molecular formula C18H18ClF2IN2O3 and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
PubChem CID22286452
Molecular FormulaC18H18ClF2IN2O3
Molecular Weight510.71 g/mol
Exact Mass510.00
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
SMILESCCCC(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18ClF2IN2O3/c1-2-3-11(25)9-27-24-18(26)12-5-6-14(20)16(21)17(12)23-15-7-4-10(22)8-13(15)19/h4-8,11,23,25H,2-3,9H2,1H3,(H,24,26)
InChIKeyKWUFQDYAUJHTJX-UHFFFAOYSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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-hydroxy-2-methylpropoxy)benzamide
CID 10228574
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
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-4-methylpentoxy)benzamide
CID 22286222
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide (CID 22286452) is 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide is CCCC(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide?
The InChIKey is KWUFQDYAUJHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN2O3/c1-2-3-11(25)9-27-24-18(26)12-5-6-14(20)16(21)17(12)23-15-7-4-10(22)8-13(15)19/h4-8,11,23,25H,2-3,9H2,1H3,(H,24,26).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide?
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide has a molecular weight of 510.71 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide is sourced from PubChem (CID 22286452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).