ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate

C20H24O5 — CID 67905169

IUPACethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccccc1/C=C/C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C20H24O5/c1-6-24-19(23)17(14(2)21)13-16-10-8-7-9-15(16)11-12-18(22)25-20(3,4)5/h7-13H,6H2,1-5H3/b12-11+,17-13-
InChIKeyCGBJXOFFFTYIPM-VBEVGYOXSA-N
MW344.41 g/mol
LogP3.58
Rot. Bonds6

About ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate

ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate (PubChem CID 67905169) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate
PubChem CID67905169
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nameethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccccc1/C=C/C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C20H24O5/c1-6-24-19(23)17(14(2)21)13-16-10-8-7-9-15(16)11-12-18(22)25-20(3,4)5/h7-13H,6H2,1-5H3/b12-11+,17-13-
InChIKeyCGBJXOFFFTYIPM-VBEVGYOXSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate (CID 67905169) is ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1ccccc1/C=C/C(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is CGBJXOFFFTYIPM-VBEVGYOXSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-24-19(23)17(14(2)21)13-16-10-8-7-9-15(16)11-12-18(22)25-20(3,4)5/h7-13H,6H2,1-5H3/b12-11+,17-13-.
What are the key properties of ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 344.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 67905169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).