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

C18H17FO2 — CID 105134205

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C18H17FO2/c1-12-10-15(19)7-6-14(12)11-17(20)18-16-5-3-2-4-13(16)8-9-21-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyQYAJBZNLVVLWCU-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.56
Rot. Bonds3

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

1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone (PubChem CID 105134205) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone
PubChem CID105134205
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C18H17FO2/c1-12-10-15(19)7-6-14(12)11-17(20)18-16-5-3-2-4-13(16)8-9-21-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyQYAJBZNLVVLWCU-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone (CID 105134205) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone is Cc1cc(F)ccc1CC(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The InChIKey is QYAJBZNLVVLWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c1-12-10-15(19)7-6-14(12)11-17(20)18-16-5-3-2-4-13(16)8-9-21-18/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone has a molecular weight of 284.33 g/mol, XLogP of 3.56, 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-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 105134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).