methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate

C17H21NO3 — CID 91392906

IUPACmethyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
SMILESC/C=C/C(C)=N\OCc1ccccc1/C(=C\C)C(=O)OC
InChIInChI=1S/C17H21NO3/c1-5-9-13(3)18-21-12-14-10-7-8-11-16(14)15(6-2)17(19)20-4/h5-11H,12H2,1-4H3/b9-5+,15-6+,18-13-
InChIKeyUBCZBIVWJVGZDU-XUCMAAHZSA-N
MW287.36 g/mol
LogP3.73
Rot. Bonds6

About methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate

methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate (PubChem CID 91392906) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
PubChem CID91392906
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
SMILESC/C=C/C(C)=N\OCc1ccccc1/C(=C\C)C(=O)OC
InChIInChI=1S/C17H21NO3/c1-5-9-13(3)18-21-12-14-10-7-8-11-16(14)15(6-2)17(19)20-4/h5-11H,12H2,1-4H3/b9-5+,15-6+,18-13-
InChIKeyUBCZBIVWJVGZDU-XUCMAAHZSA-N
XLogP3.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
CID 21350017
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
CID 10872642
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
methyl (Z)-2-[2-[[(E)-1-(4-ethylphenyl)ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166814486
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 72611070
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
CID 142489308
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate (CID 91392906) is methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate is C/C=C/C(C)=N\OCc1ccccc1/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate?
The InChIKey is UBCZBIVWJVGZDU-XUCMAAHZSA-N. The full InChI is InChI=1S/C17H21NO3/c1-5-9-13(3)18-21-12-14-10-7-8-11-16(14)15(6-2)17(19)20-4/h5-11H,12H2,1-4H3/b9-5+,15-6+,18-13-.
What are the key properties of methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate?
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate is sourced from PubChem (CID 91392906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).