3-benzyl-7,8-dihydroxy-4-methylchromen-2-one

C17H14O4 — CID 5428528

IUPAC3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C17H14O4/c1-10-12-7-8-14(18)15(19)16(12)21-17(20)13(10)9-11-5-3-2-4-6-11/h2-8,18-19H,9H2,1H3
InChIKeyDLDOVDSFVAFCQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.10
Rot. Bonds2

About 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one

3-benzyl-7,8-dihydroxy-4-methylchromen-2-one (PubChem CID 5428528) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
PubChem CID5428528
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C17H14O4/c1-10-12-7-8-14(18)15(19)16(12)21-17(20)13(10)9-11-5-3-2-4-6-11/h2-8,18-19H,9H2,1H3
InChIKeyDLDOVDSFVAFCQE-UHFFFAOYSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 44668155
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5429720
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
CID 44668101
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296
1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 44667308
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one (CID 5428528) is 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one?
The InChIKey is DLDOVDSFVAFCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10-12-7-8-14(18)15(19)16(12)21-17(20)13(10)9-11-5-3-2-4-6-11/h2-8,18-19H,9H2,1H3.
What are the key properties of 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one?
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one has a molecular weight of 282.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,8-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5428528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).