2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone

C12H13IO3 — CID 104693460

IUPAC2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
SMILESO=C(COc1cccc(I)c1)C1CCOC1
InChIInChI=1S/C12H13IO3/c13-10-2-1-3-11(6-10)16-8-12(14)9-4-5-15-7-9/h1-3,6,9H,4-5,7-8H2
InChIKeyRYEWRSVHRCLRPO-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.28
Rot. Bonds4

About 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone

2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone (PubChem CID 104693460) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
PubChem CID104693460
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
SMILESO=C(COc1cccc(I)c1)C1CCOC1
InChIInChI=1S/C12H13IO3/c13-10-2-1-3-11(6-10)16-8-12(14)9-4-5-15-7-9/h1-3,6,9H,4-5,7-8H2
InChIKeyRYEWRSVHRCLRPO-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.28
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

(3-iodophenyl)-(oxolan-3-yl)methanone
CID 114972035
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
6-[2-oxo-2-(oxolan-3-yl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 104693520
2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 107659488
1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 104693441
1-(oxolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 104693489
3-methoxy-5-[2-oxo-2-(oxolan-3-yl)ethoxy]benzamide
CID 103568039
1-(oxolan-3-yl)-2-quinolin-5-yloxyethanone
CID 103045216
2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
CID 162512328
2-(5-chloro-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104752130
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
2-(3-chlorophenoxy)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 105119071

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone (CID 104693460) is 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone is O=C(COc1cccc(I)c1)C1CCOC1.
What is the InChIKey of 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone?
The InChIKey is RYEWRSVHRCLRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c13-10-2-1-3-11(6-10)16-8-12(14)9-4-5-15-7-9/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone?
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone has a molecular weight of 332.14 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104693460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).