2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C18H22O2 — CID 132517803

IUPAC2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)(C)c1ccc(C2CC3=C(CCCC3=O)O2)cc1
InChIInChI=1S/C18H22O2/c1-18(2,3)13-9-7-12(8-10-13)17-11-14-15(19)5-4-6-16(14)20-17/h7-10,17H,4-6,11H2,1-3H3
InChIKeyBMTJASMKIYBMMR-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.45
Rot. Bonds1

About 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 132517803) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID132517803
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)(C)c1ccc(C2CC3=C(CCCC3=O)O2)cc1
InChIInChI=1S/C18H22O2/c1-18(2,3)13-9-7-12(8-10-13)17-11-14-15(19)5-4-6-16(14)20-17/h7-10,17H,4-6,11H2,1-3H3
InChIKeyBMTJASMKIYBMMR-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 132517803) is 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(C)(C)c1ccc(C2CC3=C(CCCC3=O)O2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is BMTJASMKIYBMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-18(2,3)13-9-7-12(8-10-13)17-11-14-15(19)5-4-6-16(14)20-17/h7-10,17H,4-6,11H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 270.37 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 132517803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).