2,6-dipropoxybenzoyl iodide

C13H17IO3 — CID 19912030

IUPAC2,6-dipropoxybenzoyl iodide
SMILESCCCOc1cccc(OCCC)c1C(=O)I
InChIInChI=1S/C13H17IO3/c1-3-8-16-10-6-5-7-11(17-9-4-2)12(10)13(14)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyHDMVXIZCDOMRQM-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.84
Rot. Bonds7

About 2,6-dipropoxybenzoyl iodide

2,6-dipropoxybenzoyl iodide (PubChem CID 19912030) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is 2,6-dipropoxybenzoyl iodide.

Molecular Properties

Compound Name2,6-dipropoxybenzoyl iodide
PubChem CID19912030
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name2,6-dipropoxybenzoyl iodide
SMILESCCCOc1cccc(OCCC)c1C(=O)I
InChIInChI=1S/C13H17IO3/c1-3-8-16-10-6-5-7-11(17-9-4-2)12(10)13(14)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyHDMVXIZCDOMRQM-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-phenyl-6-propoxybenzamide
CID 57275841
(2-chloro-6-fluorophenyl)-(2-propoxyphenyl)methanone
CID 115800741
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
1-[2-methoxy-6-(2-propoxyethoxy)phenyl]ethanone
CID 113388904
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812
2-chloro-6-fluoro-N-(2-propoxyphenyl)benzamide
CID 17395083
(2,6-dichlorophenyl)-(4-propoxyphenyl)methanone
CID 114971046
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
2-chloro-1-methyl-3-propoxybenzene
CID 118269413
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
1-(2-propoxyphenoxy)pentan-2-one
CID 62043591

Frequently Asked Questions

What is the IUPAC name of 2,6-dipropoxybenzoyl iodide?
The IUPAC name of 2,6-dipropoxybenzoyl iodide (CID 19912030) is 2,6-dipropoxybenzoyl iodide.
What is the SMILES notation for 2,6-dipropoxybenzoyl iodide?
The canonical SMILES for 2,6-dipropoxybenzoyl iodide is CCCOc1cccc(OCCC)c1C(=O)I.
What is the InChIKey of 2,6-dipropoxybenzoyl iodide?
The InChIKey is HDMVXIZCDOMRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-3-8-16-10-6-5-7-11(17-9-4-2)12(10)13(14)15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2,6-dipropoxybenzoyl iodide?
2,6-dipropoxybenzoyl iodide has a molecular weight of 348.18 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipropoxybenzoyl iodide is sourced from PubChem (CID 19912030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).