[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate

C11H13IO3 — CID 129391786

IUPAC[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
SMILESCOc1ccc([C@H](CI)OC(C)=O)cc1
InChIInChI=1S/C11H13IO3/c1-8(13)15-11(7-12)9-3-5-10(14-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBXCMTEAGPZXOMN-NSHDSACASA-N
MW320.13 g/mol
LogP2.73
Rot. Bonds4

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

[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate (PubChem CID 129391786) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
PubChem CID129391786
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
SMILESCOc1ccc([C@H](CI)OC(C)=O)cc1
InChIInChI=1S/C11H13IO3/c1-8(13)15-11(7-12)9-3-5-10(14-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBXCMTEAGPZXOMN-NSHDSACASA-N
XLogP2.73
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 ≤ 52.73
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

[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
CID 168763649
CID 168763649
[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
CID 78133593
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
CID 114773998

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate?
The IUPAC name of [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate (CID 129391786) is [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate.
What is the SMILES notation for [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate?
The canonical SMILES for [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate is COc1ccc([C@H](CI)OC(C)=O)cc1.
What is the InChIKey of [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate?
The InChIKey is BXCMTEAGPZXOMN-NSHDSACASA-N. The full InChI is InChI=1S/C11H13IO3/c1-8(13)15-11(7-12)9-3-5-10(14-2)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate?
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate has a molecular weight of 320.13 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate is sourced from PubChem (CID 129391786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).