2-[2-(2-iodoethenyl)phenoxy]ethyl acetate

C12H13IO3 — CID 54286183

IUPAC2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccccc1C=CI
InChIInChI=1S/C12H13IO3/c1-10(14)15-8-9-16-12-5-3-2-4-11(12)6-7-13/h2-7H,8-9H2,1H3
InChIKeyRUGOUENBTHGIHF-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate

2-[2-(2-iodoethenyl)phenoxy]ethyl acetate (PubChem CID 54286183) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
PubChem CID54286183
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccccc1C=CI
InChIInChI=1S/C12H13IO3/c1-10(14)15-8-9-16-12-5-3-2-4-11(12)6-7-13/h2-7H,8-9H2,1H3
InChIKeyRUGOUENBTHGIHF-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate 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

2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
CID 67780195
2-naphthalen-1-yloxyethyl acetate
CID 23049663
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
3-(2-chlorophenoxy)propyl acetate
CID 59706608
2-[(3-oxo-1,2-dihydroinden-4-yl)oxy]ethyl acetate
CID 58241968
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
3-(2-nitrosophenoxy)propyl acetate
CID 174907760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate?
The IUPAC name of 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate (CID 54286183) is 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate?
The canonical SMILES for 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate is CC(=O)OCCOc1ccccc1C=CI.
What is the InChIKey of 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate?
The InChIKey is RUGOUENBTHGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-10(14)15-8-9-16-12-5-3-2-4-11(12)6-7-13/h2-7H,8-9H2,1H3.
What are the key properties of 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate?
2-[2-(2-iodoethenyl)phenoxy]ethyl acetate has a molecular weight of 332.14 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-iodoethenyl)phenoxy]ethyl acetate is sourced from PubChem (CID 54286183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).