methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate

C28H26F3N3O6 — CID 54549485

IUPACmethyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate
SMILESCON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H26F3N3O6/c1-18(32-39-17-20-8-5-6-11-24(20)26(34-38-4)27(35)36-2)25(33-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16H,17H2,1-4H3
InChIKeyZIWSIOHGOKCNPS-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.96
Rot. Bonds11

About methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate

methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate (PubChem CID 54549485) has the molecular formula C28H26F3N3O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate
PubChem CID54549485
Molecular FormulaC28H26F3N3O6
Molecular Weight557.53 g/mol
Exact Mass557.18
IUPAC Namemethyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate
SMILESCON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H26F3N3O6/c1-18(32-39-17-20-8-5-6-11-24(20)26(34-38-4)27(35)36-2)25(33-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16H,17H2,1-4H3
InChIKeyZIWSIOHGOKCNPS-UHFFFAOYSA-N
XLogP5.96
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate (CID 54549485) is methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate is CON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate?
The InChIKey is ZIWSIOHGOKCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O6/c1-18(32-39-17-20-8-5-6-11-24(20)26(34-38-4)27(35)36-2)25(33-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16H,17H2,1-4H3.
What are the key properties of methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate?
methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate has a molecular weight of 557.53 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 54549485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).