3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one

C17H16O2 — CID 175365018

IUPAC3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
SMILESCc1ccc(C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H16O2/c1-12-7-9-14(10-8-12)17(2)11-13-5-3-4-6-15(13)16(18)19-17/h3-10H,11H2,1-2H3
InChIKeyDMLCHBCDJKQYLQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.62
Rot. Bonds1

About 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one

3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one (PubChem CID 175365018) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
PubChem CID175365018
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
SMILESCc1ccc(C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H16O2/c1-12-7-9-14(10-8-12)17(2)11-13-5-3-4-6-15(13)16(18)19-17/h3-10H,11H2,1-2H3
InChIKeyDMLCHBCDJKQYLQ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-2-[(3R)-3-methyl-1-oxo-4H-isochromen-3-yl]chromen-4-one
CID 2608643
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
N-(2,5-dimethylphenyl)-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
CID 56501843
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
CID 165441348
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 134845951
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
2,10,10-trimethyl-9H-phenanthrene
CID 175802483

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one?
The IUPAC name of 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one (CID 175365018) is 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one.
What is the SMILES notation for 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one?
The canonical SMILES for 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one is Cc1ccc(C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one?
The InChIKey is DMLCHBCDJKQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-12-7-9-14(10-8-12)17(2)11-13-5-3-4-6-15(13)16(18)19-17/h3-10H,11H2,1-2H3.
What are the key properties of 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one?
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one has a molecular weight of 252.31 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one is sourced from PubChem (CID 175365018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).