ethyl 4-iodo-2,6-dimethoxybenzoate

C11H13IO4 — CID 22933011

IUPACethyl 4-iodo-2,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(OC)cc(I)cc1OC
InChIInChI=1S/C11H13IO4/c1-4-16-11(13)10-8(14-2)5-7(12)6-9(10)15-3/h5-6H,4H2,1-3H3
InChIKeyWYKFSMQIIVXHLO-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.49
Rot. Bonds4

About ethyl 4-iodo-2,6-dimethoxybenzoate

ethyl 4-iodo-2,6-dimethoxybenzoate (PubChem CID 22933011) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethyl 4-iodo-2,6-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-iodo-2,6-dimethoxybenzoate
PubChem CID22933011
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Nameethyl 4-iodo-2,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(OC)cc(I)cc1OC
InChIInChI=1S/C11H13IO4/c1-4-16-11(13)10-8(14-2)5-7(12)6-9(10)15-3/h5-6H,4H2,1-3H3
InChIKeyWYKFSMQIIVXHLO-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-2,6-dimethoxybenzoate?
The IUPAC name of ethyl 4-iodo-2,6-dimethoxybenzoate (CID 22933011) is ethyl 4-iodo-2,6-dimethoxybenzoate.
What is the SMILES notation for ethyl 4-iodo-2,6-dimethoxybenzoate?
The canonical SMILES for ethyl 4-iodo-2,6-dimethoxybenzoate is CCOC(=O)c1c(OC)cc(I)cc1OC.
What is the InChIKey of ethyl 4-iodo-2,6-dimethoxybenzoate?
The InChIKey is WYKFSMQIIVXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-4-16-11(13)10-8(14-2)5-7(12)6-9(10)15-3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-iodo-2,6-dimethoxybenzoate?
ethyl 4-iodo-2,6-dimethoxybenzoate has a molecular weight of 336.13 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2,6-dimethoxybenzoate is sourced from PubChem (CID 22933011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).