2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide

C15H19IO4 — CID 166661736

IUPAC2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
SMILESCOc1cc(CCC(=O)C(C)C)cc(C(=O)I)c1OC
InChIInChI=1S/C15H19IO4/c1-9(2)12(17)6-5-10-7-11(15(16)18)14(20-4)13(8-10)19-3/h7-9H,5-6H2,1-4H3
InChIKeyRAQURBFOFREBDP-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.44
Rot. Bonds7

About 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide

2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide (PubChem CID 166661736) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide.

Molecular Properties

Compound Name2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
PubChem CID166661736
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Name2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
SMILESCOc1cc(CCC(=O)C(C)C)cc(C(=O)I)c1OC
InChIInChI=1S/C15H19IO4/c1-9(2)12(17)6-5-10-7-11(15(16)18)14(20-4)13(8-10)19-3/h7-9H,5-6H2,1-4H3
InChIKeyRAQURBFOFREBDP-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.44
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

3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
5-(2,2-dimethylpropanoyl)-2,3-dimethoxybenzoyl iodide
CID 129252428
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide?
The IUPAC name of 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide (CID 166661736) is 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide.
What is the SMILES notation for 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide?
The canonical SMILES for 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide is COc1cc(CCC(=O)C(C)C)cc(C(=O)I)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide?
The InChIKey is RAQURBFOFREBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO4/c1-9(2)12(17)6-5-10-7-11(15(16)18)14(20-4)13(8-10)19-3/h7-9H,5-6H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide?
2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide has a molecular weight of 390.22 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide is sourced from PubChem (CID 166661736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).