4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one

C18H18O2 — CID 161452277

IUPAC4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one
SMILESCC(C)(C)c1ccc(-c2cccc3c2COC3=O)cc1
InChIInChI=1S/C18H18O2/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15-16(14)11-20-17(15)19/h4-10H,11H2,1-3H3
InChIKeyWARLUEXEDHZAGJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.32
Rot. Bonds1

About 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one

4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one (PubChem CID 161452277) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one
PubChem CID161452277
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one
SMILESCC(C)(C)c1ccc(-c2cccc3c2COC3=O)cc1
InChIInChI=1S/C18H18O2/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15-16(14)11-20-17(15)19/h4-10H,11H2,1-3H3
InChIKeyWARLUEXEDHZAGJ-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one (CID 161452277) is 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one is CC(C)(C)c1ccc(-c2cccc3c2COC3=O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one?
The InChIKey is WARLUEXEDHZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15-16(14)11-20-17(15)19/h4-10H,11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one?
4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one has a molecular weight of 266.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 161452277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).