3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol

C16H15IO3 — CID 61101436

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
SMILESOC(c1cccc(I)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15IO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2
InChIKeyLWMDGEDMBVMGPU-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.53
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol (PubChem CID 61101436) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
PubChem CID61101436
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
SMILESOC(c1cccc(I)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15IO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2
InChIKeyLWMDGEDMBVMGPU-UHFFFAOYSA-N
XLogP3.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.53
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

(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43483287
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646519
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
CID 114993128
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444280
2,3-dihydro-1H-inden-5-yl-(3-iodophenyl)methanol
CID 61088523
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol (CID 61101436) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol is OC(c1cccc(I)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol?
The InChIKey is LWMDGEDMBVMGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol has a molecular weight of 382.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol is sourced from PubChem (CID 61101436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).