methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate

C18H24N4O6 — CID 86754450

IUPACmethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate
SMILESCON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=CC(=O)OC
InChIInChI=1S/C18H24N4O6/c1-13(20-25-4)18(22-26-5)14(2)21-28-12-16-9-7-6-8-15(16)11-27-19-10-17(23)24-3/h6-10H,11-12H2,1-5H3
InChIKeyXCVUFLOQEMVSJN-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.28
Rot. Bonds11

About methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate

methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate (PubChem CID 86754450) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate
PubChem CID86754450
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate
SMILESCON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=CC(=O)OC
InChIInChI=1S/C18H24N4O6/c1-13(20-25-4)18(22-26-5)14(2)21-28-12-16-9-7-6-8-15(16)11-27-19-10-17(23)24-3/h6-10H,11-12H2,1-5H3
InChIKeyXCVUFLOQEMVSJN-UHFFFAOYSA-N
XLogP2.28
TPSA112.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
CID 139816164
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
CID 20655882
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586
2-methoxyimino-2-[2-[[(3-methoxyimino-4-phenylbutan-2-ylidene)amino]oxymethyl]phenyl]-N-methylacetamide
CID 72611267
2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid
CID 90984212
(2Z)-2-methoxyimino-2-[2-[[(Z)-[(1E)-1-methoxyimino-1-(2-methylcyclopropyl)propan-2-ylidene]amino]oxymethyl]phenyl]-N-methylacetamide
CID 91028424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate?
The IUPAC name of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate (CID 86754450) is methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate.
What is the SMILES notation for methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate?
The canonical SMILES for methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate is CON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=CC(=O)OC.
What is the InChIKey of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate?
The InChIKey is XCVUFLOQEMVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-13(20-25-4)18(22-26-5)14(2)21-28-12-16-9-7-6-8-15(16)11-27-19-10-17(23)24-3/h6-10H,11-12H2,1-5H3.
What are the key properties of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate?
methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate has a molecular weight of 392.41 g/mol, XLogP of 2.28, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]acetate is sourced from PubChem (CID 86754450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).