methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate

C22H21BrF3NO4 — CID 157024076

IUPACmethyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C22H21BrF3NO4/c1-13-6-5-7-17(19(11-29-3)21(28)30-4)18(13)12-31-27-14(2)16-9-8-15(23)10-20(16)22(24,25)26/h5-11H,12H2,1-4H3/b19-11+,27-14+
InChIKeyXEQUEDBATIOOEY-NPKVNLSPSA-N
MW500.31 g/mol
LogP5.88
Rot. Bonds7

About methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate (PubChem CID 157024076) has the molecular formula C22H21BrF3NO4 and a molecular weight of 500.31 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
PubChem CID157024076
Molecular FormulaC22H21BrF3NO4
Molecular Weight500.31 g/mol
Exact Mass499.06
IUPAC Namemethyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C22H21BrF3NO4/c1-13-6-5-7-17(19(11-29-3)21(28)30-4)18(13)12-31-27-14(2)16-9-8-15(23)10-20(16)22(24,25)26/h5-11H,12H2,1-4H3/b19-11+,27-14+
InChIKeyXEQUEDBATIOOEY-NPKVNLSPSA-N
XLogP5.88
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate (CID 157024076) is methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
The InChIKey is XEQUEDBATIOOEY-NPKVNLSPSA-N. The full InChI is InChI=1S/C22H21BrF3NO4/c1-13-6-5-7-17(19(11-29-3)21(28)30-4)18(13)12-31-27-14(2)16-9-8-15(23)10-20(16)22(24,25)26/h5-11H,12H2,1-4H3/b19-11+,27-14+.
What are the key properties of methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate has a molecular weight of 500.31 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 157024076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).