1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone

C17H15FO2 — CID 105078418

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1OCCc2ccccc21
InChIInChI=1S/C17H15FO2/c18-14-7-5-12(6-8-14)11-16(19)17-15-4-2-1-3-13(15)9-10-20-17/h1-8,17H,9-11H2
InChIKeyIHCPWAOCLZYEDT-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.25
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone

1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 105078418) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone
PubChem CID105078418
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1OCCc2ccccc21
InChIInChI=1S/C17H15FO2/c18-14-7-5-12(6-8-14)11-16(19)17-15-4-2-1-3-13(15)9-10-20-17/h1-8,17H,9-11H2
InChIKeyIHCPWAOCLZYEDT-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone (CID 105078418) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is IHCPWAOCLZYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c18-14-7-5-12(6-8-14)11-16(19)17-15-4-2-1-3-13(15)9-10-20-17/h1-8,17H,9-11H2.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone?
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 270.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 105078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).