methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C16H20ClN3O5 — CID 85387157

IUPACmethyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCC(=NOC)C(Cl)=NOCc1ccccc1C(=NOC)C(=O)OC
InChIInChI=1S/C16H20ClN3O5/c1-5-13(18-23-3)15(17)20-25-10-11-8-6-7-9-12(11)14(19-24-4)16(21)22-2/h6-9H,5,10H2,1-4H3
InChIKeyVQIOJYKOMDDXKG-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.69
Rot. Bonds9

About methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 85387157) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID85387157
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Namemethyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCC(=NOC)C(Cl)=NOCc1ccccc1C(=NOC)C(=O)OC
InChIInChI=1S/C16H20ClN3O5/c1-5-13(18-23-3)15(17)20-25-10-11-8-6-7-9-12(11)14(19-24-4)16(21)22-2/h6-9H,5,10H2,1-4H3
InChIKeyVQIOJYKOMDDXKG-UHFFFAOYSA-N
XLogP2.69
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59041141
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022864
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 85387157) is methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CCC(=NOC)C(Cl)=NOCc1ccccc1C(=NOC)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is VQIOJYKOMDDXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-5-13(18-23-3)15(17)20-25-10-11-8-6-7-9-12(11)14(19-24-4)16(21)22-2/h6-9H,5,10H2,1-4H3.
What are the key properties of methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 369.81 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 85387157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).