7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one

C24H22O3 — CID 58982777

IUPAC7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c(O)c(Cc2cc(C)cc3c2OC(=O)C3c2ccccc2)c1
InChIInChI=1S/C24H22O3/c1-14-9-16(3)22(25)18(10-14)13-19-11-15(2)12-20-21(24(26)27-23(19)20)17-7-5-4-6-8-17/h4-12,21,25H,13H2,1-3H3
InChIKeyBFUBIBBSKSKOQU-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.96
Rot. Bonds3

About 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one

7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one (PubChem CID 58982777) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one
PubChem CID58982777
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c(O)c(Cc2cc(C)cc3c2OC(=O)C3c2ccccc2)c1
InChIInChI=1S/C24H22O3/c1-14-9-16(3)22(25)18(10-14)13-19-11-15(2)12-20-21(24(26)27-23(19)20)17-7-5-4-6-8-17/h4-12,21,25H,13H2,1-3H3
InChIKeyBFUBIBBSKSKOQU-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one (CID 58982777) is 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one is Cc1cc(C)c(O)c(Cc2cc(C)cc3c2OC(=O)C3c2ccccc2)c1.
What is the InChIKey of 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is BFUBIBBSKSKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-14-9-16(3)22(25)18(10-14)13-19-11-15(2)12-20-21(24(26)27-23(19)20)17-7-5-4-6-8-17/h4-12,21,25H,13H2,1-3H3.
What are the key properties of 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one?
7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 358.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 58982777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).