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

C19H26N4O6 — CID 139816164

IUPACmethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
SMILESCON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=C(C)C(=O)OC
InChIInChI=1S/C19H26N4O6/c1-13(20-26-5)18(23-27-6)14(2)21-28-11-16-9-7-8-10-17(16)12-29-22-15(3)19(24)25-4/h7-10H,11-12H2,1-6H3
InChIKeyHYSXLLBHYGGKPB-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.67
Rot. Bonds11

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

methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate (PubChem CID 139816164) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
PubChem CID139816164
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
SMILESCON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=C(C)C(=O)OC
InChIInChI=1S/C19H26N4O6/c1-13(20-26-5)18(23-27-6)14(2)21-28-11-16-9-7-8-10-17(16)12-29-22-15(3)19(24)25-4/h7-10H,11-12H2,1-6H3
InChIKeyHYSXLLBHYGGKPB-UHFFFAOYSA-N
XLogP2.67
TPSA112.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate?
The IUPAC name of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate (CID 139816164) is methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate.
What is the SMILES notation for methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate?
The canonical SMILES for methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate is CON=C(C)C(=NOC)C(C)=NOCc1ccccc1CON=C(C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate?
The InChIKey is HYSXLLBHYGGKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-13(20-26-5)18(23-27-6)14(2)21-28-11-16-9-7-8-10-17(16)12-29-22-15(3)19(24)25-4/h7-10H,11-12H2,1-6H3.
What are the key properties of methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate?
methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate has a molecular weight of 406.44 g/mol, XLogP of 2.67, 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]propanoate is sourced from PubChem (CID 139816164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).