ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate

C25H28F3NO2 — CID 44603970

IUPACethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
SMILESC=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3NO2/c1-5-31-23(30)24(4,18(2)10-9-13-20-11-7-6-8-12-20)19(3)29-22-16-14-21(15-17-22)25(26,27)28/h6-8,11-12,14-17H,2,5,9-10,13H2,1,3-4H3/b29-19+
InChIKeyXWGCTQIJHCGPOW-VUTHCHCSSA-N
MW431.50 g/mol
LogP6.95
Rot. Bonds9

About ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate

ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate (PubChem CID 44603970) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
PubChem CID44603970
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
SMILESC=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3NO2/c1-5-31-23(30)24(4,18(2)10-9-13-20-11-7-6-8-12-20)19(3)29-22-16-14-21(15-17-22)25(26,27)28/h6-8,11-12,14-17H,2,5,9-10,13H2,1,3-4H3/b29-19+
InChIKeyXWGCTQIJHCGPOW-VUTHCHCSSA-N
XLogP6.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate 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 ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate?
The IUPAC name of ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate (CID 44603970) is ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate.
What is the SMILES notation for ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate?
The canonical SMILES for ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate is C=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate?
The InChIKey is XWGCTQIJHCGPOW-VUTHCHCSSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-5-31-23(30)24(4,18(2)10-9-13-20-11-7-6-8-12-20)19(3)29-22-16-14-21(15-17-22)25(26,27)28/h6-8,11-12,14-17H,2,5,9-10,13H2,1,3-4H3/b29-19+.
What are the key properties of ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate?
ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate has a molecular weight of 431.50 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate is sourced from PubChem (CID 44603970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).