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

C19H20O2 — CID 105081743

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
SMILESCCc1ccc(CC(=O)C2OCCc3ccccc32)cc1
InChIInChI=1S/C19H20O2/c1-2-14-7-9-15(10-8-14)13-18(20)19-17-6-4-3-5-16(17)11-12-21-19/h3-10,19H,2,11-13H2,1H3
InChIKeyKAHHVJZHYUFKNG-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.67
Rot. Bonds4

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

1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone (PubChem CID 105081743) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
PubChem CID105081743
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
SMILESCCc1ccc(CC(=O)C2OCCc3ccccc32)cc1
InChIInChI=1S/C19H20O2/c1-2-14-7-9-15(10-8-14)13-18(20)19-17-6-4-3-5-16(17)11-12-21-19/h3-10,19H,2,11-13H2,1H3
InChIKeyKAHHVJZHYUFKNG-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
2-(4-ethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561998
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
CID 105129051
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone (CID 105081743) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone is CCc1ccc(CC(=O)C2OCCc3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone?
The InChIKey is KAHHVJZHYUFKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-2-14-7-9-15(10-8-14)13-18(20)19-17-6-4-3-5-16(17)11-12-21-19/h3-10,19H,2,11-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone?
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone has a molecular weight of 280.37 g/mol, XLogP of 3.67, 4 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-ethylphenyl)ethanone is sourced from PubChem (CID 105081743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).