(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H22O3 — CID 7927183

IUPAC(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)Oc3ccc(C(C)C)c(C)c3)coc2c1
InChIInChI=1S/C21H22O3/c1-13(2)18-8-6-17(10-15(18)4)24-21(22)11-16-12-23-20-9-14(3)5-7-19(16)20/h5-10,12-13H,11H2,1-4H3
InChIKeyALYVUDLOZFUNCS-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.32
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate

(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7927183) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7927183
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)Oc3ccc(C(C)C)c(C)c3)coc2c1
InChIInChI=1S/C21H22O3/c1-13(2)18-8-6-17(10-15(18)4)24-21(22)11-16-12-23-20-9-14(3)5-7-19(16)20/h5-10,12-13H,11H2,1-4H3
InChIKeyALYVUDLOZFUNCS-UHFFFAOYSA-N
XLogP5.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18872439
(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816211
(2,6-dimethoxyphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816242
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 8893718
(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18860472
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872173
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737539
2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86888711
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 7927183) is (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)Oc3ccc(C(C)C)c(C)c3)coc2c1.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is ALYVUDLOZFUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-13(2)18-8-6-17(10-15(18)4)24-21(22)11-16-12-23-20-9-14(3)5-7-19(16)20/h5-10,12-13H,11H2,1-4H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 322.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).