N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide

C12H15ClINO3 — CID 106155621

IUPACN-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide
SMILESCOCC(CCCl)NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H15ClINO3/c1-18-7-9(4-5-13)15-12(17)8-2-3-10(14)11(16)6-8/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17)
InChIKeyDYBFEWPWOSNISA-UHFFFAOYSA-N
MW383.61 g/mol
LogP2.37
Rot. Bonds6

About N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide

N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide (PubChem CID 106155621) has the molecular formula C12H15ClINO3 and a molecular weight of 383.61 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide
PubChem CID106155621
Molecular FormulaC12H15ClINO3
Molecular Weight383.61 g/mol
Exact Mass382.98
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide
SMILESCOCC(CCCl)NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H15ClINO3/c1-18-7-9(4-5-13)15-12(17)8-2-3-10(14)11(16)6-8/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17)
InChIKeyDYBFEWPWOSNISA-UHFFFAOYSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.61
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 113434933
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 103851083
3-chloro-4-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 103222118
N-(4-chloro-1-methoxybutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114151199
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
CID 106155489
N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide
CID 114103948
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-2-hydroxybenzamide
CID 106155756
N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114151231
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
3-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-iodobenzamide
CID 104630338

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide (CID 106155621) is N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide is COCC(CCCl)NC(=O)c1ccc(I)c(O)c1.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide?
The InChIKey is DYBFEWPWOSNISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO3/c1-18-7-9(4-5-13)15-12(17)8-2-3-10(14)11(16)6-8/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide?
N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide has a molecular weight of 383.61 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide is sourced from PubChem (CID 106155621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).