2-iodoethyl 3,5-dimethoxybenzoate

C11H13IO4 — CID 21411148

IUPAC2-iodoethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCI)c1
InChIInChI=1S/C11H13IO4/c1-14-9-5-8(6-10(7-9)15-2)11(13)16-4-3-12/h5-7H,3-4H2,1-2H3
InChIKeyOSIFLLHDOFGVCW-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.30
Rot. Bonds5

About 2-iodoethyl 3,5-dimethoxybenzoate

2-iodoethyl 3,5-dimethoxybenzoate (PubChem CID 21411148) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is 2-iodoethyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-iodoethyl 3,5-dimethoxybenzoate
PubChem CID21411148
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Name2-iodoethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCI)c1
InChIInChI=1S/C11H13IO4/c1-14-9-5-8(6-10(7-9)15-2)11(13)16-4-3-12/h5-7H,3-4H2,1-2H3
InChIKeyOSIFLLHDOFGVCW-UHFFFAOYSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
propyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266062
5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
CID 57070142
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356
1,3,5-trimethoxybenzene;urea
CID 174919725
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
CID 71033951
1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 3,5-dimethoxybenzoate?
The IUPAC name of 2-iodoethyl 3,5-dimethoxybenzoate (CID 21411148) is 2-iodoethyl 3,5-dimethoxybenzoate.
What is the SMILES notation for 2-iodoethyl 3,5-dimethoxybenzoate?
The canonical SMILES for 2-iodoethyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCCI)c1.
What is the InChIKey of 2-iodoethyl 3,5-dimethoxybenzoate?
The InChIKey is OSIFLLHDOFGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-14-9-5-8(6-10(7-9)15-2)11(13)16-4-3-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-iodoethyl 3,5-dimethoxybenzoate?
2-iodoethyl 3,5-dimethoxybenzoate has a molecular weight of 336.13 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 21411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).