1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one

C21H20O2 — CID 3972941

IUPAC1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20O2/c1-21(2,3)17-11-8-15(9-12-17)10-13-18(22)20-14-16-6-4-5-7-19(16)23-20/h4-14H,1-3H3
InChIKeyYLVFCZAYJCZLEX-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.63
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one

1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 3972941) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID3972941
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20O2/c1-21(2,3)17-11-8-15(9-12-17)10-13-18(22)20-14-16-6-4-5-7-19(16)23-20/h4-14H,1-3H3
InChIKeyYLVFCZAYJCZLEX-UHFFFAOYSA-N
XLogP5.63
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6040937
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one
CID 139233689
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
CID 7947961
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 14931566
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one (CID 3972941) is 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is YLVFCZAYJCZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-21(2,3)17-11-8-15(9-12-17)10-13-18(22)20-14-16-6-4-5-7-19(16)23-20/h4-14H,1-3H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).