methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H24FN3O5 — CID 172947889

IUPACmethyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCC(=N\OCc1ccccc1/C(=N/OC)C(=O)OC)/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5/c1-5-19(20(25-29-3)15-10-12-17(23)13-11-15)24-31-14-16-8-6-7-9-18(16)21(26-30-4)22(27)28-2/h6-13H,5,14H2,1-4H3/b24-19+,25-20-,26-21-
InChIKeyRKVHSLRNWGJAHW-CBGOPQQASA-N
MW429.45 g/mol
LogP3.68
Rot. Bonds10

About methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 172947889) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID172947889
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Namemethyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCC(=N\OCc1ccccc1/C(=N/OC)C(=O)OC)/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5/c1-5-19(20(25-29-3)15-10-12-17(23)13-11-15)24-31-14-16-8-6-7-9-18(16)21(26-30-4)22(27)28-2/h6-13H,5,14H2,1-4H3/b24-19+,25-20-,26-21-
InChIKeyRKVHSLRNWGJAHW-CBGOPQQASA-N
XLogP3.68
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
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methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
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CID 54461346
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
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methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
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methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 172947889) is methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CCC(=N\OCc1ccccc1/C(=N/OC)C(=O)OC)/C(=N\OC)c1ccc(F)cc1.
What is the InChIKey of methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is RKVHSLRNWGJAHW-CBGOPQQASA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-5-19(20(25-29-3)15-10-12-17(23)13-11-15)24-31-14-16-8-6-7-9-18(16)21(26-30-4)22(27)28-2/h6-13H,5,14H2,1-4H3/b24-19+,25-20-,26-21-.
What are the key properties of methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 429.45 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 172947889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).