5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide

C14H17IO4 — CID 129252428

IUPAC5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide
SMILESCOc1cc(C(=O)C(C)(C)C)cc(C(=O)I)c1OC
InChIInChI=1S/C14H17IO4/c1-14(2,3)12(16)8-6-9(13(15)17)11(19-5)10(7-8)18-4/h6-7H,1-5H3
InChIKeyQGSBZIVYPQYMPD-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.51
Rot. Bonds4

About 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide

5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide (PubChem CID 129252428) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide
PubChem CID129252428
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Name5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide
SMILESCOc1cc(C(=O)C(C)(C)C)cc(C(=O)I)c1OC
InChIInChI=1S/C14H17IO4/c1-14(2,3)12(16)8-6-9(13(15)17)11(19-5)10(7-8)18-4/h6-7H,1-5H3
InChIKeyQGSBZIVYPQYMPD-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
CID 166661736
3-bromo-4,5-dimethoxybenzamide
CID 900808
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate
CID 131859449
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
(1,7-dihydroxy-6-methoxyindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 143584965
1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 59544884

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide (CID 129252428) is 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide is COc1cc(C(=O)C(C)(C)C)cc(C(=O)I)c1OC.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide?
The InChIKey is QGSBZIVYPQYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c1-14(2,3)12(16)8-6-9(13(15)17)11(19-5)10(7-8)18-4/h6-7H,1-5H3.
What are the key properties of 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide?
5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide has a molecular weight of 376.19 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide is sourced from PubChem (CID 129252428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).