4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one

C17H16O2 — CID 68705187

IUPAC4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1C)OC(=O)C2c1ccccc1
InChIInChI=1S/C17H16O2/c1-10-9-11(2)14-15(13-7-5-4-6-8-13)17(18)19-16(14)12(10)3/h4-9,15H,1-3H3
InChIKeyZRDHJCHQPGCGMM-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.66
Rot. Bonds1

About 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one

4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one (PubChem CID 68705187) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one
PubChem CID68705187
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1C)OC(=O)C2c1ccccc1
InChIInChI=1S/C17H16O2/c1-10-9-11(2)14-15(13-7-5-4-6-8-13)17(18)19-16(14)12(10)3/h4-9,15H,1-3H3
InChIKeyZRDHJCHQPGCGMM-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one (CID 68705187) is 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one is Cc1cc(C)c2c(c1C)OC(=O)C2c1ccccc1.
What is the InChIKey of 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is ZRDHJCHQPGCGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-10-9-11(2)14-15(13-7-5-4-6-8-13)17(18)19-16(14)12(10)3/h4-9,15H,1-3H3.
What are the key properties of 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one?
4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 68705187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).