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

C18H18ClF2IN2O3 — CID 22286519

IUPAC2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18ClF2IN2O3/c1-18(2,26)7-8-27-24-17(25)11-4-5-13(20)15(21)16(11)23-14-6-3-10(22)9-12(14)19/h3-6,9,23,26H,7-8H2,1-2H3,(H,24,25)
InChIKeyGZQIRIXMBAQRQX-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.79
Rot. Bonds7

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

2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide (PubChem CID 22286519) 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-(3-hydroxy-3-methylbutoxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
PubChem CID22286519
Molecular FormulaC18H18ClF2IN2O3
Molecular Weight510.71 g/mol
Exact Mass510.00
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
SMILESCC(C)(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H18ClF2IN2O3/c1-18(2,26)7-8-27-24-17(25)11-4-5-13(20)15(21)16(11)23-14-6-3-10(22)9-12(14)19/h3-6,9,23,26H,7-8H2,1-2H3,(H,24,25)
InChIKeyGZQIRIXMBAQRQX-UHFFFAOYSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286180
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
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
2-(2-chloro-4-iodoanilino)-4-fluoro-N-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 22286598
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid
CID 87690816

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide (CID 22286519) is 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide is CC(C)(O)CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide?
The InChIKey is GZQIRIXMBAQRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN2O3/c1-18(2,26)7-8-27-24-17(25)11-4-5-13(20)15(21)16(11)23-14-6-3-10(22)9-12(14)19/h3-6,9,23,26H,7-8H2,1-2H3,(H,24,25).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide?
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide has a molecular weight of 510.71 g/mol, XLogP of 4.79, 7 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-(3-hydroxy-3-methylbutoxy)benzamide is sourced from PubChem (CID 22286519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).