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

C19H19Cl2F2IN2O3 — CID 22285979

IUPAC5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
SMILESCC(C)CC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C19H19Cl2F2IN2O3/c1-9(2)5-11(27)8-29-26-19(28)12-7-14(21)16(22)17(23)18(12)25-15-4-3-10(24)6-13(15)20/h3-4,6-7,9,11,25,27H,5,8H2,1-2H3,(H,26,28)
InChIKeyCBRSHUSYLIQFNC-UHFFFAOYSA-N
MW559.18 g/mol
LogP5.69
Rot. Bonds8

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

5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide (PubChem CID 22285979) has the molecular formula C19H19Cl2F2IN2O3 and a molecular weight of 559.18 g/mol. Its IUPAC name is 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide.

Molecular Properties

Compound Name5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
PubChem CID22285979
Molecular FormulaC19H19Cl2F2IN2O3
Molecular Weight559.18 g/mol
Exact Mass557.98
IUPAC Name5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
SMILESCC(C)CC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C19H19Cl2F2IN2O3/c1-9(2)5-11(27)8-29-26-19(28)12-7-14(21)16(22)17(23)18(12)25-15-4-3-10(24)6-13(15)20/h3-4,6-7,9,11,25,27H,5,8H2,1-2H3,(H,26,28)
InChIKeyCBRSHUSYLIQFNC-UHFFFAOYSA-N
XLogP5.69
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.18
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide?
The IUPAC name of 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide (CID 22285979) is 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide.
What is the SMILES notation for 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide?
The canonical SMILES for 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide is CC(C)CC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide?
The InChIKey is CBRSHUSYLIQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F2IN2O3/c1-9(2)5-11(27)8-29-26-19(28)12-7-14(21)16(22)17(23)18(12)25-15-4-3-10(24)6-13(15)20/h3-4,6-7,9,11,25,27H,5,8H2,1-2H3,(H,26,28).
What are the key properties of 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide?
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide has a molecular weight of 559.18 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide is sourced from PubChem (CID 22285979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).