(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H23FN4O4 — CID 22616642

IUPAC(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O4/c1-14(19(25-28-3)15-9-11-17(22)12-10-15)24-30-13-16-7-5-6-8-18(16)20(26-29-4)21(27)23-2/h5-12H,13H2,1-4H3,(H,23,27)/b24-14+,25-19-,26-20-
InChIKeyYDGQLIGPIHTEDA-PALHCUOISA-N
MW414.44 g/mol
LogP2.87
Rot. Bonds9

About (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 22616642) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID22616642
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O4/c1-14(19(25-28-3)15-9-11-17(22)12-10-15)24-30-13-16-7-5-6-8-18(16)20(26-29-4)21(27)23-2/h5-12H,13H2,1-4H3,(H,23,27)/b24-14+,25-19-,26-20-
InChIKeyYDGQLIGPIHTEDA-PALHCUOISA-N
XLogP2.87
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 22616642) is (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N\OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1.
What is the InChIKey of (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is YDGQLIGPIHTEDA-PALHCUOISA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-14(19(25-28-3)15-9-11-17(22)12-10-15)24-30-13-16-7-5-6-8-18(16)20(26-29-4)21(27)23-2/h5-12H,13H2,1-4H3,(H,23,27)/b24-14+,25-19-,26-20-.
What are the key properties of (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 414.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 22616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).