tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate

C23H24O4 — CID 122212789

IUPACtert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C[C@@]1(Cc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H24O4/c1-22(2,3)27-20(24)14-9-15-23(16-17-10-5-4-6-11-17)18-12-7-8-13-19(18)26-21(23)25/h4-14H,15-16H2,1-3H3/b14-9+/t23-/m0/s1
InChIKeyMMFBHSXGIDJACM-PZVJUEDKSA-N
MW364.44 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate

tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate (PubChem CID 122212789) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
PubChem CID122212789
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Nametert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C[C@@]1(Cc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H24O4/c1-22(2,3)27-20(24)14-9-15-23(16-17-10-5-4-6-11-17)18-12-7-8-13-19(18)26-21(23)25/h4-14H,15-16H2,1-3H3/b14-9+/t23-/m0/s1
InChIKeyMMFBHSXGIDJACM-PZVJUEDKSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
CID 134946999
3-benzyl-3-tert-butylperoxychromene-2,4-dione
CID 154712950
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
CID 162399233
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate (CID 122212789) is tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate is CC(C)(C)OC(=O)/C=C/C[C@@]1(Cc2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate?
The InChIKey is MMFBHSXGIDJACM-PZVJUEDKSA-N. The full InChI is InChI=1S/C23H24O4/c1-22(2,3)27-20(24)14-9-15-23(16-17-10-5-4-6-11-17)18-12-7-8-13-19(18)26-21(23)25/h4-14H,15-16H2,1-3H3/b14-9+/t23-/m0/s1.
What are the key properties of tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate?
tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate is sourced from PubChem (CID 122212789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).