6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one

C18H18O2 — CID 143068570

IUPAC6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc2c(c1)OC(=O)C2c1ccccc1
InChIInChI=1S/C18H18O2/c1-18(2,3)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12/h4-11,16H,1-3H3
InChIKeyRJTINCLJGOGQEV-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.03
Rot. Bonds1

About 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one

6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one (PubChem CID 143068570) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
PubChem CID143068570
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc2c(c1)OC(=O)C2c1ccccc1
InChIInChI=1S/C18H18O2/c1-18(2,3)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12/h4-11,16H,1-3H3
InChIKeyRJTINCLJGOGQEV-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one
CID 21133225
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
5-methyl-3-phenylchromene-2,4-dione
CID 129303785
5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
CID 158736643
3,5,7-triphenyl-3H-1-benzofuran-2-one
CID 21133214
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
6-tert-butyl-2,3-dihydro-1-benzofuran-3-amine
CID 55296444

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one (CID 143068570) is 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one is CC(C)(C)c1ccc2c(c1)OC(=O)C2c1ccccc1.
What is the InChIKey of 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is RJTINCLJGOGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-18(2,3)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12/h4-11,16H,1-3H3.
What are the key properties of 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one?
6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 143068570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).