2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate

C21H22O3 — CID 23992796

IUPAC2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCc2cc3ccccc3o2)cc1
InChIInChI=1S/C21H22O3/c1-21(2,3)17-10-8-15(9-11-17)20(22)23-13-12-18-14-16-6-4-5-7-19(16)24-18/h4-11,14H,12-13H2,1-3H3
InChIKeyXWGWXNIRWQTLMZ-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.13
Rot. Bonds4

About 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate

2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate (PubChem CID 23992796) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate
PubChem CID23992796
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCc2cc3ccccc3o2)cc1
InChIInChI=1S/C21H22O3/c1-21(2,3)17-10-8-15(9-11-17)20(22)23-13-12-18-14-16-6-4-5-7-19(16)24-18/h4-11,14H,12-13H2,1-3H3
InChIKeyXWGWXNIRWQTLMZ-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzofuran-2-ylmethyl 4-acetylbenzoate
CID 86933494
1-benzofuran-2-ylmethyl 4-(methoxymethyl)benzoate
CID 34155031
ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
CID 59378736
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
1-(1-benzofuran-2-yl)-4,4-dimethylpentan-3-amine
CID 114733291
2-(1-benzofuran-2-carbonyloxy)ethyl-dimethylazanium
CID 3408102
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23995291
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
tridecyl 4-tert-butylbenzoate
CID 91724016
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46531576

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate?
The IUPAC name of 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate (CID 23992796) is 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate.
What is the SMILES notation for 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate?
The canonical SMILES for 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCc2cc3ccccc3o2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate?
The InChIKey is XWGWXNIRWQTLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2,3)17-10-8-15(9-11-17)20(22)23-13-12-18-14-16-6-4-5-7-19(16)24-18/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate?
2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate has a molecular weight of 322.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)ethyl 4-tert-butylbenzoate is sourced from PubChem (CID 23992796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).