5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one

C17H16O4 — CID 101369916

IUPAC5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1c(CO)c(CO)cc2c1C(=O)OC2
InChIInChI=1S/C17H16O4/c1-10-4-2-3-5-13(10)16-14(8-19)11(7-18)6-12-9-21-17(20)15(12)16/h2-6,18-19H,7-9H2,1H3
InChIKeyKEJGNLINBKQXFQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.32
Rot. Bonds3

About 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one

5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one (PubChem CID 101369916) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
PubChem CID101369916
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1c(CO)c(CO)cc2c1C(=O)OC2
InChIInChI=1S/C17H16O4/c1-10-4-2-3-5-13(10)16-14(8-19)11(7-18)6-12-9-21-17(20)15(12)16/h2-6,18-19H,7-9H2,1H3
InChIKeyKEJGNLINBKQXFQ-UHFFFAOYSA-N
XLogP2.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one
CID 101369911
4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
CID 130130101
3H-2-benzofuran-1-one;ethane
CID 90991348
6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 132545919
5-ethyl-6-(2-methylphenyl)-1-benzofuran-3-one
CID 71020589
3-methyl-5H-benzo[d][2]benzoxepin-7-one
CID 167709273
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
6-methyl-4-phenyl-1H-furo[3,4-c]pyridin-3-one
CID 102380561
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
sodium;hydride;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid
CID 173079346
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
CID 67535329
3-(2-oxopropyl)-4-phenyl-6H-furo[3,4-g]chromene-2,8-dione
CID 23405760

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one (CID 101369916) is 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one is Cc1ccccc1-c1c(CO)c(CO)cc2c1C(=O)OC2.
What is the InChIKey of 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one?
The InChIKey is KEJGNLINBKQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-10-4-2-3-5-13(10)16-14(8-19)11(7-18)6-12-9-21-17(20)15(12)16/h2-6,18-19H,7-9H2,1H3.
What are the key properties of 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one?
5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one has a molecular weight of 284.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 101369916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).