methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H22F2N2O4 — CID 173271663

IUPACmethyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C22H22F2N2O4/c1-13(16-11-17(16)20-18(23)9-6-10-19(20)24)25-30-12-14-7-4-5-8-15(14)21(26-29-3)22(27)28-2/h4-10,16-17H,11-12H2,1-3H3/b25-13+,26-21+/t16-,17+/m0/s1
InChIKeyFYLYYSBAZWKRGE-LDGYLUFKSA-N
MW416.42 g/mol
LogP4.18
Rot. Bonds8

About methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 173271663) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID173271663
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Namemethyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C22H22F2N2O4/c1-13(16-11-17(16)20-18(23)9-6-10-19(20)24)25-30-12-14-7-4-5-8-15(14)21(26-29-3)22(27)28-2/h4-10,16-17H,11-12H2,1-3H3/b25-13+,26-21+/t16-,17+/m0/s1
InChIKeyFYLYYSBAZWKRGE-LDGYLUFKSA-N
XLogP4.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.18
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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Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 87959179
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
(2Z)-2-methoxyimino-2-[2-[[(E)-1-[2-(4-methoxyphenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 18786682
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate
CID 54290508
methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385288
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 173271663) is methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1c(F)cccc1F.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is FYLYYSBAZWKRGE-LDGYLUFKSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-13(16-11-17(16)20-18(23)9-6-10-19(20)24)25-30-12-14-7-4-5-8-15(14)21(26-29-3)22(27)28-2/h4-10,16-17H,11-12H2,1-3H3/b25-13+,26-21+/t16-,17+/m0/s1.
What are the key properties of methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 416.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 173271663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).