[2-iodo-1-(4-methoxyphenyl)propyl] acetate

C12H15IO3 — CID 10947606

IUPAC[2-iodo-1-(4-methoxyphenyl)propyl] acetate
SMILESCOc1ccc(C(OC(C)=O)C(C)I)cc1
InChIInChI=1S/C12H15IO3/c1-8(13)12(16-9(2)14)10-4-6-11(15-3)7-5-10/h4-8,12H,1-3H3
InChIKeySGQLKYHKMCCSFR-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.12
Rot. Bonds4

About [2-iodo-1-(4-methoxyphenyl)propyl] acetate

[2-iodo-1-(4-methoxyphenyl)propyl] acetate (PubChem CID 10947606) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is [2-iodo-1-(4-methoxyphenyl)propyl] acetate.

Molecular Properties

Compound Name[2-iodo-1-(4-methoxyphenyl)propyl] acetate
PubChem CID10947606
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name[2-iodo-1-(4-methoxyphenyl)propyl] acetate
SMILESCOc1ccc(C(OC(C)=O)C(C)I)cc1
InChIInChI=1S/C12H15IO3/c1-8(13)12(16-9(2)14)10-4-6-11(15-3)7-5-10/h4-8,12H,1-3H3
InChIKeySGQLKYHKMCCSFR-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
CID 168763649
CID 168763649
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate
CID 11797281
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
1-(1-iodoethyl)-4-methoxybenzene;1-(4-methoxyphenyl)ethanol
CID 158169844
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
CID 137370569
[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
CID 78133593

Frequently Asked Questions

What is the IUPAC name of [2-iodo-1-(4-methoxyphenyl)propyl] acetate?
The IUPAC name of [2-iodo-1-(4-methoxyphenyl)propyl] acetate (CID 10947606) is [2-iodo-1-(4-methoxyphenyl)propyl] acetate.
What is the SMILES notation for [2-iodo-1-(4-methoxyphenyl)propyl] acetate?
The canonical SMILES for [2-iodo-1-(4-methoxyphenyl)propyl] acetate is COc1ccc(C(OC(C)=O)C(C)I)cc1.
What is the InChIKey of [2-iodo-1-(4-methoxyphenyl)propyl] acetate?
The InChIKey is SGQLKYHKMCCSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-8(13)12(16-9(2)14)10-4-6-11(15-3)7-5-10/h4-8,12H,1-3H3.
What are the key properties of [2-iodo-1-(4-methoxyphenyl)propyl] acetate?
[2-iodo-1-(4-methoxyphenyl)propyl] acetate has a molecular weight of 334.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-1-(4-methoxyphenyl)propyl] acetate is sourced from PubChem (CID 10947606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).