2-(3-iodo-4-methoxyphenyl)ethyl acetate

C11H13IO3 — CID 121223074

IUPAC2-(3-iodo-4-methoxyphenyl)ethyl acetate
SMILESCOc1ccc(CCOC(C)=O)cc1I
InChIInChI=1S/C11H13IO3/c1-8(13)15-6-5-9-3-4-11(14-2)10(12)7-9/h3-4,7H,5-6H2,1-2H3
InChIKeyGBPSFJOGCVJGIQ-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-iodo-4-methoxyphenyl)ethyl acetate

2-(3-iodo-4-methoxyphenyl)ethyl acetate (PubChem CID 121223074) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-(3-iodo-4-methoxyphenyl)ethyl acetate.

Molecular Properties

Compound Name2-(3-iodo-4-methoxyphenyl)ethyl acetate
PubChem CID121223074
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name2-(3-iodo-4-methoxyphenyl)ethyl acetate
SMILESCOc1ccc(CCOC(C)=O)cc1I
InChIInChI=1S/C11H13IO3/c1-8(13)15-6-5-9-3-4-11(14-2)10(12)7-9/h3-4,7H,5-6H2,1-2H3
InChIKeyGBPSFJOGCVJGIQ-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate
CID 164715519
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
CID 71345262
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
2-phenylethyl acetate
CID 7654
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
2-azulen-6-ylethyl acetate
CID 593065
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methoxyphenyl)ethyl acetate?
The IUPAC name of 2-(3-iodo-4-methoxyphenyl)ethyl acetate (CID 121223074) is 2-(3-iodo-4-methoxyphenyl)ethyl acetate.
What is the SMILES notation for 2-(3-iodo-4-methoxyphenyl)ethyl acetate?
The canonical SMILES for 2-(3-iodo-4-methoxyphenyl)ethyl acetate is COc1ccc(CCOC(C)=O)cc1I.
What is the InChIKey of 2-(3-iodo-4-methoxyphenyl)ethyl acetate?
The InChIKey is GBPSFJOGCVJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-8(13)15-6-5-9-3-4-11(14-2)10(12)7-9/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(3-iodo-4-methoxyphenyl)ethyl acetate?
2-(3-iodo-4-methoxyphenyl)ethyl acetate has a molecular weight of 320.13 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methoxyphenyl)ethyl acetate is sourced from PubChem (CID 121223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).