methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate

C20H22FN3O4 — CID 139950957

IUPACmethyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate
SMILESCO/N=C(\C=N\OC(C)c1ccccc1N(C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c1-14(17-7-5-6-8-19(17)24(2)20(25)26-3)28-22-13-18(23-27-4)15-9-11-16(21)12-10-15/h5-14H,1-4H3/b22-13+,23-18+
InChIKeyCYCHOQKRYJKPES-GDQHPZEDSA-N
MW387.41 g/mol
LogP4.14
Rot. Bonds7

About methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate

methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate (PubChem CID 139950957) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate
PubChem CID139950957
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Namemethyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate
SMILESCO/N=C(\C=N\OC(C)c1ccccc1N(C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c1-14(17-7-5-6-8-19(17)24(2)20(25)26-3)28-22-13-18(23-27-4)15-9-11-16(21)12-10-15/h5-14H,1-4H3/b22-13+,23-18+
InChIKeyCYCHOQKRYJKPES-GDQHPZEDSA-N
XLogP4.14
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate (CID 139950957) is methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate is CO/N=C(\C=N\OC(C)c1ccccc1N(C)C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate?
The InChIKey is CYCHOQKRYJKPES-GDQHPZEDSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-14(17-7-5-6-8-19(17)24(2)20(25)26-3)28-22-13-18(23-27-4)15-9-11-16(21)12-10-15/h5-14H,1-4H3/b22-13+,23-18+.
What are the key properties of methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate?
methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate has a molecular weight of 387.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 139950957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).