1-(2,2-diethoxyethoxy)-2-iodobenzene

C12H17IO3 — CID 63630107

IUPAC1-(2,2-diethoxyethoxy)-2-iodobenzene
SMILESCCOC(COc1ccccc1I)OCC
InChIInChI=1S/C12H17IO3/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3
InChIKeyFCFBHXKXCAQEJZ-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.07
Rot. Bonds7

About 1-(2,2-diethoxyethoxy)-2-iodobenzene

1-(2,2-diethoxyethoxy)-2-iodobenzene (PubChem CID 63630107) has the molecular formula C12H17IO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 1-(2,2-diethoxyethoxy)-2-iodobenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethoxy)-2-iodobenzene
PubChem CID63630107
Molecular FormulaC12H17IO3
Molecular Weight336.17 g/mol
Exact Mass336.02
IUPAC Name1-(2,2-diethoxyethoxy)-2-iodobenzene
SMILESCCOC(COc1ccccc1I)OCC
InChIInChI=1S/C12H17IO3/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3
InChIKeyFCFBHXKXCAQEJZ-UHFFFAOYSA-N
XLogP3.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,2-diethoxyethoxy)-2-iodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethoxyethoxy)-2-iodobenzene
CID 66221266
1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
CID 63628931
1-tert-butyl-2-(2,2-diethoxyethoxy)benzene
CID 13416777
1-(2-chloropropoxy)-2-iodobenzene
CID 135222476
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
1-bromo-3-(2-iodophenoxy)propan-2-ol
CID 112560670
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
CID 114459538
2-(2,2-diethoxyethoxy)-1-phenylnaphthalene
CID 176856150
1-(2,2-diethoxyethoxy)-4-ethoxybenzene
CID 63629434
diethyl-bis[(2-iodophenoxy)methyl]silane
CID 162772925
2-(2,2-diethoxyethoxy)-1,3-dimethylbenzene
CID 13416780

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethoxy)-2-iodobenzene?
The IUPAC name of 1-(2,2-diethoxyethoxy)-2-iodobenzene (CID 63630107) is 1-(2,2-diethoxyethoxy)-2-iodobenzene.
What is the SMILES notation for 1-(2,2-diethoxyethoxy)-2-iodobenzene?
The canonical SMILES for 1-(2,2-diethoxyethoxy)-2-iodobenzene is CCOC(COc1ccccc1I)OCC.
What is the InChIKey of 1-(2,2-diethoxyethoxy)-2-iodobenzene?
The InChIKey is FCFBHXKXCAQEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO3/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethoxy)-2-iodobenzene?
1-(2,2-diethoxyethoxy)-2-iodobenzene has a molecular weight of 336.17 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethoxy)-2-iodobenzene is sourced from PubChem (CID 63630107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).