iodomethyl 3,4,5-trimethoxybenzoate

C11H13IO5 — CID 19866330

IUPACiodomethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCI)cc(OC)c1OC
InChIInChI=1S/C11H13IO5/c1-14-8-4-7(11(13)17-6-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3
InChIKeyAHJXSVXMUVFAMH-UHFFFAOYSA-N
MW352.12 g/mol
LogP2.26
Rot. Bonds5

About iodomethyl 3,4,5-trimethoxybenzoate

iodomethyl 3,4,5-trimethoxybenzoate (PubChem CID 19866330) has the molecular formula C11H13IO5 and a molecular weight of 352.12 g/mol. Its IUPAC name is iodomethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Nameiodomethyl 3,4,5-trimethoxybenzoate
PubChem CID19866330
Molecular FormulaC11H13IO5
Molecular Weight352.12 g/mol
Exact Mass351.98
IUPAC Nameiodomethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCI)cc(OC)c1OC
InChIInChI=1S/C11H13IO5/c1-14-8-4-7(11(13)17-6-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3
InChIKeyAHJXSVXMUVFAMH-UHFFFAOYSA-N
XLogP2.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.12
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
octyl 3,4,5-trimethoxybenzoate
CID 54343365
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228

Frequently Asked Questions

What is the IUPAC name of iodomethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of iodomethyl 3,4,5-trimethoxybenzoate (CID 19866330) is iodomethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for iodomethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for iodomethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCI)cc(OC)c1OC.
What is the InChIKey of iodomethyl 3,4,5-trimethoxybenzoate?
The InChIKey is AHJXSVXMUVFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO5/c1-14-8-4-7(11(13)17-6-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3.
What are the key properties of iodomethyl 3,4,5-trimethoxybenzoate?
iodomethyl 3,4,5-trimethoxybenzoate has a molecular weight of 352.12 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).