methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate

C21H22N2O5 — CID 10872642

IUPACmethyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1ccccc1CONC(=O)/C(=N/OC)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-4-17(21(25)26-2)18-13-9-8-12-16(18)14-28-23-20(24)19(22-27-3)15-10-6-5-7-11-15/h4-13H,14H2,1-3H3,(H,23,24)/b17-4+,22-19+
InChIKeyDDKVYPVGCMDDOO-PSGIWAHESA-N
MW382.42 g/mol
LogP2.86
Rot. Bonds8

About methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate

methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate (PubChem CID 10872642) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
PubChem CID10872642
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1ccccc1CONC(=O)/C(=N/OC)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-4-17(21(25)26-2)18-13-9-8-12-16(18)14-28-23-20(24)19(22-27-3)15-10-6-5-7-11-15/h4-13H,14H2,1-3H3,(H,23,24)/b17-4+,22-19+
InChIKeyDDKVYPVGCMDDOO-PSGIWAHESA-N
XLogP2.86
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
CID 57099928
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate (CID 10872642) is methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate is C/C=C(/C(=O)OC)c1ccccc1CONC(=O)/C(=N/OC)c1ccccc1.
What is the InChIKey of methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate?
The InChIKey is DDKVYPVGCMDDOO-PSGIWAHESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-17(21(25)26-2)18-13-9-8-12-16(18)14-28-23-20(24)19(22-27-3)15-10-6-5-7-11-15/h4-13H,14H2,1-3H3,(H,23,24)/b17-4+,22-19+.
What are the key properties of methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate?
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate is sourced from PubChem (CID 10872642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).