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

C17H16ClF2IN2O3 — CID 10228574

IUPAC2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H16ClF2IN2O3/c1-17(2,25)8-26-23-16(24)10-4-5-12(19)14(20)15(10)22-13-6-3-9(21)7-11(13)18/h3-7,22,25H,8H2,1-2H3,(H,23,24)
InChIKeyVEFHUCQYLJVXTF-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.40
Rot. Bonds6

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

2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide (PubChem CID 10228574) has the molecular formula C17H16ClF2IN2O3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
PubChem CID10228574
Molecular FormulaC17H16ClF2IN2O3
Molecular Weight496.68 g/mol
Exact Mass495.99
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H16ClF2IN2O3/c1-17(2,25)8-26-23-16(24)10-4-5-12(19)14(20)15(10)22-13-6-3-9(21)7-11(13)18/h3-7,22,25H,8H2,1-2H3,(H,23,24)
InChIKeyVEFHUCQYLJVXTF-UHFFFAOYSA-N
XLogP4.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide (CID 10228574) is 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide is CC(C)(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-hydroxy-2-methylpropoxy)benzamide?
The InChIKey is VEFHUCQYLJVXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2IN2O3/c1-17(2,25)8-26-23-16(24)10-4-5-12(19)14(20)15(10)22-13-6-3-9(21)7-11(13)18/h3-7,22,25H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide has a molecular weight of 496.68 g/mol, XLogP of 4.40, 6 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-hydroxy-2-methylpropoxy)benzamide is sourced from PubChem (CID 10228574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).