(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate

C22H22O4 — CID 4860782

IUPAC(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C22H22O4/c1-13(23)20-14(2)25-19-11-10-17(12-18(19)20)26-21(24)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3
InChIKeyJECUZLKUZZPEHO-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.46
Rot. Bonds3

About (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate

(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate (PubChem CID 4860782) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
PubChem CID4860782
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C22H22O4/c1-13(23)20-14(2)25-19-11-10-17(12-18(19)20)26-21(24)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3
InChIKeyJECUZLKUZZPEHO-UHFFFAOYSA-N
XLogP5.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
CID 918876
(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate
CID 1223275
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
CID 130411398
dibenzofuran-2-yl 4-(trifluoromethyl)benzoate
CID 2472761
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate
CID 7314109
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
CID 828334

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate?
The IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate (CID 4860782) is (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate.
What is the SMILES notation for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate?
The canonical SMILES for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate is CC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate?
The InChIKey is JECUZLKUZZPEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-13(23)20-14(2)25-19-11-10-17(12-18(19)20)26-21(24)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3.
What are the key properties of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate?
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate has a molecular weight of 350.41 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate is sourced from PubChem (CID 4860782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).