tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate

C28H32O4 — CID 139089773

IUPACtert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/C(=C1/c2ccccc2C[C@H]1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H32O4/c1-27(2,3)31-24(29)17-16-22(19-12-8-7-9-13-19)25-21-15-11-10-14-20(21)18-23(25)26(30)32-28(4,5)6/h7-17,23H,18H2,1-6H3/b17-16+,25-22+/t23-/m1/s1
InChIKeyXTQOKTHHWDPYRO-MPAJHANBSA-N
MW432.56 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate

tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate (PubChem CID 139089773) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
PubChem CID139089773
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Nametert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/C(=C1/c2ccccc2C[C@H]1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H32O4/c1-27(2,3)31-24(29)17-16-22(19-12-8-7-9-13-19)25-21-15-11-10-14-20(21)18-23(25)26(30)32-28(4,5)6/h7-17,23H,18H2,1-6H3/b17-16+,25-22+/t23-/m1/s1
InChIKeyXTQOKTHHWDPYRO-MPAJHANBSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
CID 11293406
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
CID 56653095
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
CID 141130646
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
tert-butyl 4-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 151079312
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
CID 101156161
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate?
The IUPAC name of tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate (CID 139089773) is tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate is CC(C)(C)OC(=O)/C=C/C(=C1/c2ccccc2C[C@H]1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate?
The InChIKey is XTQOKTHHWDPYRO-MPAJHANBSA-N. The full InChI is InChI=1S/C28H32O4/c1-27(2,3)31-24(29)17-16-22(19-12-8-7-9-13-19)25-21-15-11-10-14-20(21)18-23(25)26(30)32-28(4,5)6/h7-17,23H,18H2,1-6H3/b17-16+,25-22+/t23-/m1/s1.
What are the key properties of tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate?
tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 139089773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).