methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate

C16H20N2O5 — CID 59973026

IUPACmethyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
SMILESCO/N=C(C)/C(C)=N/OCc1ccccc1/C(=C/O)C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-11(17-22-4)12(2)18-23-10-13-7-5-6-8-14(13)15(9-19)16(20)21-3/h5-9,19H,10H2,1-4H3/b15-9-,17-11+,18-12+
InChIKeyXTEJMSLDZUNGQD-GTLFDKCYSA-N
MW320.35 g/mol
LogP2.67
Rot. Bonds7

About methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate

methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate (PubChem CID 59973026) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
PubChem CID59973026
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
SMILESCO/N=C(C)/C(C)=N/OCc1ccccc1/C(=C/O)C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-11(17-22-4)12(2)18-23-10-13-7-5-6-8-14(13)15(9-19)16(20)21-3/h5-9,19H,10H2,1-4H3/b15-9-,17-11+,18-12+
InChIKeyXTEJMSLDZUNGQD-GTLFDKCYSA-N
XLogP2.67
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
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methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
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methyl (Z)-2-[2-[[(E)-1-(4-ethylphenyl)ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166814486
methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 59973020
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate (CID 59973026) is methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate is CO/N=C(C)/C(C)=N/OCc1ccccc1/C(=C/O)C(=O)OC.
What is the InChIKey of methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is XTEJMSLDZUNGQD-GTLFDKCYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(17-22-4)12(2)18-23-10-13-7-5-6-8-14(13)15(9-19)16(20)21-3/h5-9,19H,10H2,1-4H3/b15-9-,17-11+,18-12+.
What are the key properties of methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59973026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).