ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene

C22H29IO5 — CID 123134211

IUPACethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C12H16O5.C10H13I/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3;1-6-5-10(11)9(4)8(3)7(6)2/h6-7H,5H2,1-4H3;5H,1-4H3
InChIKeyIVDUMXGIDZINBP-UHFFFAOYSA-N
MW500.37 g/mol
LogP5.41
Rot. Bonds5

About ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene

ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene (PubChem CID 123134211) has the molecular formula C22H29IO5 and a molecular weight of 500.37 g/mol. Its IUPAC name is ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Nameethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
PubChem CID123134211
Molecular FormulaC22H29IO5
Molecular Weight500.37 g/mol
Exact Mass500.11
IUPAC Nameethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C12H16O5.C10H13I/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3;1-6-5-10(11)9(4)8(3)7(6)2/h6-7H,5H2,1-4H3;5H,1-4H3
InChIKeyIVDUMXGIDZINBP-UHFFFAOYSA-N
XLogP5.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
ethyl 5-(3,4,5-trimethoxyphenyl)furan-3-carboxylate
CID 57338897
ethyl 4-methoxy-1-benzothiophene-6-carboxylate
CID 11459009
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene?
The IUPAC name of ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene (CID 123134211) is ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene.
What is the SMILES notation for ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene?
The canonical SMILES for ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene is CCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1cc(I)c(C)c(C)c1C.
What is the InChIKey of ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene?
The InChIKey is IVDUMXGIDZINBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5.C10H13I/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3;1-6-5-10(11)9(4)8(3)7(6)2/h6-7H,5H2,1-4H3;5H,1-4H3.
What are the key properties of ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene?
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene has a molecular weight of 500.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene is sourced from PubChem (CID 123134211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).