[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C19H23F3N2O4 — CID 166651494

IUPAC[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOCCCC/C(=N\OC(=O)C1(C)CC(C)=NO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O4/c1-13-12-18(2,28-23-13)17(25)27-24-16(6-4-5-11-26-3)14-7-9-15(10-8-14)19(20,21)22/h7-10H,4-6,11-12H2,1-3H3/b24-16+
InChIKeyGCXXIXKFMVHTFY-LFVJCYFKSA-N
MW400.40 g/mol
LogP4.32
Rot. Bonds8

About [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651494) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651494
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOCCCC/C(=N\OC(=O)C1(C)CC(C)=NO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O4/c1-13-12-18(2,28-23-13)17(25)27-24-16(6-4-5-11-26-3)14-7-9-15(10-8-14)19(20,21)22/h7-10H,4-6,11-12H2,1-3H3/b24-16+
InChIKeyGCXXIXKFMVHTFY-LFVJCYFKSA-N
XLogP4.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate 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 [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651494) is [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is COCCCC/C(=N\OC(=O)C1(C)CC(C)=NO1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GCXXIXKFMVHTFY-LFVJCYFKSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-13-12-18(2,28-23-13)17(25)27-24-16(6-4-5-11-26-3)14-7-9-15(10-8-14)19(20,21)22/h7-10H,4-6,11-12H2,1-3H3/b24-16+.
What are the key properties of [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).