1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone

C16H13IO4 — CID 7473176

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13IO4/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9H,7-8,10H2
InChIKeyTVCIPPWLFYDNTG-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone (PubChem CID 7473176) has the molecular formula C16H13IO4 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
PubChem CID7473176
Molecular FormulaC16H13IO4
Molecular Weight396.18 g/mol
Exact Mass395.99
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13IO4/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9H,7-8,10H2
InChIKeyTVCIPPWLFYDNTG-UHFFFAOYSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331375
2-(4-iodophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 2953479
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 8022199
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
1-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8528159
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
2-(4-bromo-2-fluorophenoxy)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7500205

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone (CID 7473176) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone is O=C(COc1ccc(I)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone?
The InChIKey is TVCIPPWLFYDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO4/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone has a molecular weight of 396.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone is sourced from PubChem (CID 7473176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).