ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate

C17H25NO2 — CID 143886470

IUPACethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate
SMILESCC.CO/C(C)=N/C(C)=C(/Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO2.C2H6/c1-11(16-13(3)18-4)15(12(2)17)10-14-8-6-5-7-9-14;1-2/h5-9H,10H2,1-4H3;1-2H3/b15-11-,16-13+;
InChIKeyWQVBEGXVPGNMGO-FPVQRVLXSA-N
MW275.39 g/mol
LogP4.18
Rot. Bonds4

About ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate

ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate (PubChem CID 143886470) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate.

Molecular Properties

Compound Nameethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate
PubChem CID143886470
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate
SMILESCC.CO/C(C)=N/C(C)=C(/Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO2.C2H6/c1-11(16-13(3)18-4)15(12(2)17)10-14-8-6-5-7-9-14;1-2/h5-9H,10H2,1-4H3;1-2H3/b15-11-,16-13+;
InChIKeyWQVBEGXVPGNMGO-FPVQRVLXSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 21430852
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CID 172801156
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
carbon dioxide;methyl 2-phenylacetate
CID 159198536
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
CID 66648455
CID 66648455
methyl acetate;phenylmethanol
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2-phenylacetic acid;dihydrate
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(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
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formyl formate;1-phenylpropan-2-one
CID 174973991

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate?
The IUPAC name of ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate (CID 143886470) is ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate.
What is the SMILES notation for ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate?
The canonical SMILES for ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate is CC.CO/C(C)=N/C(C)=C(/Cc1ccccc1)C(C)=O.
What is the InChIKey of ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate?
The InChIKey is WQVBEGXVPGNMGO-FPVQRVLXSA-N. The full InChI is InChI=1S/C15H19NO2.C2H6/c1-11(16-13(3)18-4)15(12(2)17)10-14-8-6-5-7-9-14;1-2/h5-9H,10H2,1-4H3;1-2H3/b15-11-,16-13+;.
What are the key properties of ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate?
ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate has a molecular weight of 275.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(Z)-3-benzyl-4-oxopent-2-en-2-yl]ethanimidate is sourced from PubChem (CID 143886470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).