2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol

C17H17IO2 — CID 115809682

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol
SMILESOC(CC1OCCc2ccccc21)c1ccccc1I
InChIInChI=1S/C17H17IO2/c18-15-8-4-3-7-14(15)16(19)11-17-13-6-2-1-5-12(13)9-10-20-17/h1-8,16-17,19H,9-11H2
InChIKeyRZOHHFJKDBYYLK-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.03
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol (PubChem CID 115809682) has the molecular formula C17H17IO2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol
PubChem CID115809682
Molecular FormulaC17H17IO2
Molecular Weight380.23 g/mol
Exact Mass380.03
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol
SMILESOC(CC1OCCc2ccccc21)c1ccccc1I
InChIInChI=1S/C17H17IO2/c18-15-8-4-3-7-14(15)16(19)11-17-13-6-2-1-5-12(13)9-10-20-17/h1-8,16-17,19H,9-11H2
InChIKeyRZOHHFJKDBYYLK-UHFFFAOYSA-N
XLogP4.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809497
1-(3-chlorothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809638
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(1,5-dimethylpyrazol-4-yl)ethanol
CID 79584379
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115809555
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-methoxythiophen-2-yl)ethanol
CID 115809602
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-iodophenyl)ethyl]hydrazine
CID 114985317
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3,5-dimethyl-2-pyridinyl)ethanol
CID 114982671
2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(2-methoxyphenyl)ethanol
CID 19889936
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol (CID 115809682) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol is OC(CC1OCCc2ccccc21)c1ccccc1I.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol?
The InChIKey is RZOHHFJKDBYYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2/c18-15-8-4-3-7-14(15)16(19)11-17-13-6-2-1-5-12(13)9-10-20-17/h1-8,16-17,19H,9-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol has a molecular weight of 380.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol is sourced from PubChem (CID 115809682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).