5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide

C18H18Cl2FIN2O3 — CID 22286231

IUPAC5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)C(O)CONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18Cl2FIN2O3/c1-9(2)17(25)8-27-24-18(26)11-6-12(19)14(21)7-16(11)23-15-4-3-10(22)5-13(15)20/h3-7,9,17,23,25H,8H2,1-2H3,(H,24,26)
InChIKeyQKFGQKKVPARDFV-UHFFFAOYSA-N
MW527.16 g/mol
LogP5.16
Rot. Bonds7

About 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide

5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide (PubChem CID 22286231) has the molecular formula C18H18Cl2FIN2O3 and a molecular weight of 527.16 g/mol. Its IUPAC name is 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
PubChem CID22286231
Molecular FormulaC18H18Cl2FIN2O3
Molecular Weight527.16 g/mol
Exact Mass525.97
IUPAC Name5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)C(O)CONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18Cl2FIN2O3/c1-9(2)17(25)8-27-24-18(26)11-6-12(19)14(21)7-16(11)23-15-4-3-10(22)5-13(15)20/h3-7,9,17,23,25H,8H2,1-2H3,(H,24,26)
InChIKeyQKFGQKKVPARDFV-UHFFFAOYSA-N
XLogP5.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.16
LogP ≤ 55.16
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 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide?
The IUPAC name of 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide (CID 22286231) is 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide.
What is the SMILES notation for 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide?
The canonical SMILES for 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide is CC(C)C(O)CONC(=O)c1cc(Cl)c(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide?
The InChIKey is QKFGQKKVPARDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FIN2O3/c1-9(2)17(25)8-27-24-18(26)11-6-12(19)14(21)7-16(11)23-15-4-3-10(22)5-13(15)20/h3-7,9,17,23,25H,8H2,1-2H3,(H,24,26).
What are the key properties of 5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide?
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide has a molecular weight of 527.16 g/mol, XLogP of 5.16, 7 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)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide is sourced from PubChem (CID 22286231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).