ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate

C21H24O3 — CID 164670913

IUPACethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)OC3(C)C)cc1
InChIInChI=1S/C21H24O3/c1-6-23-19(22)15-9-7-14(8-10-15)16-11-12-17-18(13-16)21(4,5)24-20(17,2)3/h7-13H,6H2,1-5H3
InChIKeyHVQOCWRATHSTGQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.03
Rot. Bonds3

About ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate

ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate (PubChem CID 164670913) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
PubChem CID164670913
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Nameethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)OC3(C)C)cc1
InChIInChI=1S/C21H24O3/c1-6-23-19(22)15-9-7-14(8-10-15)16-11-12-17-18(13-16)21(4,5)24-20(17,2)3/h7-13H,6H2,1-5H3
InChIKeyHVQOCWRATHSTGQ-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate?
The IUPAC name of ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate (CID 164670913) is ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate?
The canonical SMILES for ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate is CCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)OC3(C)C)cc1.
What is the InChIKey of ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate?
The InChIKey is HVQOCWRATHSTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-6-23-19(22)15-9-7-14(8-10-15)16-11-12-17-18(13-16)21(4,5)24-20(17,2)3/h7-13H,6H2,1-5H3.
What are the key properties of ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate?
ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate has a molecular weight of 324.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate is sourced from PubChem (CID 164670913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).