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

C19H20O2 — CID 114977236

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2OCCc3ccccc32)c(C)c1
InChIInChI=1S/C19H20O2/c1-13-7-8-16(14(2)11-13)18(20)12-19-17-6-4-3-5-15(17)9-10-21-19/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyPXECRQULKXZRCF-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.19
Rot. Bonds3

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

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 114977236) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID114977236
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2OCCc3ccccc32)c(C)c1
InChIInChI=1S/C19H20O2/c1-13-7-8-16(14(2)11-13)18(20)12-19-17-6-4-3-5-15(17)9-10-21-19/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyPXECRQULKXZRCF-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,4-dimethylphenyl)ethanone
CID 115798919
5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 119255126
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 97072547
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 114977236) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CC2OCCc3ccccc32)c(C)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is PXECRQULKXZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-13-7-8-16(14(2)11-13)18(20)12-19-17-6-4-3-5-15(17)9-10-21-19/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 280.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 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-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 114977236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).