(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one

C21H28O2 — CID 10781432

IUPAC(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one
SMILESCC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C21H28O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h6,8,11-12,14H,7,9-10,13H2,1-5H3/b8-6+
InChIKeyOYCUPESDNTUONE-SOFGYWHQSA-N
MW312.45 g/mol
LogP5.19
Rot. Bonds4

About (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one

(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one (PubChem CID 10781432) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one
PubChem CID10781432
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one
SMILESCC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C21H28O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h6,8,11-12,14H,7,9-10,13H2,1-5H3/b8-6+
InChIKeyOYCUPESDNTUONE-SOFGYWHQSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one?
The IUPAC name of (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one (CID 10781432) is (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one?
The canonical SMILES for (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one is CC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C.
What is the InChIKey of (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one?
The InChIKey is OYCUPESDNTUONE-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H28O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h6,8,11-12,14H,7,9-10,13H2,1-5H3/b8-6+.
What are the key properties of (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one?
(E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one has a molecular weight of 312.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbut-2-en-1-one is sourced from PubChem (CID 10781432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).