ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate

C12H15IO4 — CID 10871806

IUPACethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
SMILESCCOC(=O)c1c(OC)cc(OC)c(I)c1C
InChIInChI=1S/C12H15IO4/c1-5-17-12(14)10-7(2)11(13)9(16-4)6-8(10)15-3/h6H,5H2,1-4H3
InChIKeyUXKJOVHKXAIOCV-UHFFFAOYSA-N
MW350.15 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate

ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate (PubChem CID 10871806) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
PubChem CID10871806
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Nameethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
SMILESCCOC(=O)c1c(OC)cc(OC)c(I)c1C
InChIInChI=1S/C12H15IO4/c1-5-17-12(14)10-7(2)11(13)9(16-4)6-8(10)15-3/h6H,5H2,1-4H3
InChIKeyUXKJOVHKXAIOCV-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 6-methoxy-4-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 23241620
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
CID 102368936
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
ethyl 2-(difluoromethyl)-4-iodo-5-methoxypyridine-3-carboxylate
CID 133101504
ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
CID 86677123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate?
The IUPAC name of ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate (CID 10871806) is ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate.
What is the SMILES notation for ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate?
The canonical SMILES for ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate is CCOC(=O)c1c(OC)cc(OC)c(I)c1C.
What is the InChIKey of ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate?
The InChIKey is UXKJOVHKXAIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4/c1-5-17-12(14)10-7(2)11(13)9(16-4)6-8(10)15-3/h6H,5H2,1-4H3.
What are the key properties of ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate?
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate has a molecular weight of 350.15 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate is sourced from PubChem (CID 10871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).