2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate

C11H13IO3 — CID 164715519

IUPAC2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(CO)c(I)c1
InChIInChI=1S/C11H13IO3/c1-8(14)15-5-4-9-2-3-10(7-13)11(12)6-9/h2-3,6,13H,4-5,7H2,1H3
InChIKeyLCZGNRRLZYHPLQ-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.89
Rot. Bonds4

About 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate

2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate (PubChem CID 164715519) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate
PubChem CID164715519
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(CO)c(I)c1
InChIInChI=1S/C11H13IO3/c1-8(14)15-5-4-9-2-3-10(7-13)11(12)6-9/h2-3,6,13H,4-5,7H2,1H3
InChIKeyLCZGNRRLZYHPLQ-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-4-methoxyphenyl)ethyl acetate
CID 121223074
sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate
CID 140755927
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
2-phenylethyl acetate
CID 7654
2-[4-(hydroxymethyl)-2-iodophenyl]acetamide
CID 23106503
2-azulen-6-ylethyl acetate
CID 593065
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
acetic acid;2-phenylethyl acetate
CID 174791962
4-(4-iodophenyl)butyl acetate
CID 67358099

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate?
The IUPAC name of 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate (CID 164715519) is 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate.
What is the SMILES notation for 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate?
The canonical SMILES for 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate is CC(=O)OCCc1ccc(CO)c(I)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate?
The InChIKey is LCZGNRRLZYHPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-8(14)15-5-4-9-2-3-10(7-13)11(12)6-9/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate?
2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate has a molecular weight of 320.13 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-3-iodophenyl]ethyl acetate is sourced from PubChem (CID 164715519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).