3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one

C16H14O3 — CID 14919188

IUPAC3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one
SMILESCc1cccc(CC2(O)OC(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O3/c1-11-5-4-6-12(9-11)10-16(18)14-8-3-2-7-13(14)15(17)19-16/h2-9,18H,10H2,1H3
InChIKeyINPRUQRSYOZMFJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.55
Rot. Bonds2

About 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one

3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one (PubChem CID 14919188) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one
PubChem CID14919188
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one
SMILESCc1cccc(CC2(O)OC(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O3/c1-11-5-4-6-12(9-11)10-16(18)14-8-3-2-7-13(14)15(17)19-16/h2-9,18H,10H2,1H3
InChIKeyINPRUQRSYOZMFJ-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
2,2,5,5-tetramethyl-3-[(3-methylphenyl)methyl]oxolan-3-ol
CID 79928455
1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone
CID 174258508
3,3-bis[3-(methoxymethyl)phenyl]-2-benzofuran-1-one
CID 138632201
(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
CID 6925503
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
9-[3-[(3-methylphenyl)methyl]phenyl]-9-phenylfluorene
CID 58233535
1-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 23106077
2-(2,5-dimethylphenyl)-2-hydroxyindene-1,3-dione
CID 10730454
(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
CID 132516424
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one (CID 14919188) is 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one is Cc1cccc(CC2(O)OC(=O)c3ccccc32)c1.
What is the InChIKey of 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one?
The InChIKey is INPRUQRSYOZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-5-4-6-12(9-11)10-16(18)14-8-3-2-7-13(14)15(17)19-16/h2-9,18H,10H2,1H3.
What are the key properties of 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one?
3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one has a molecular weight of 254.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one is sourced from PubChem (CID 14919188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).