ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate

C25H28F3NO2 — CID 44603969

IUPACethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
SMILESCCOC(=O)C(C)(/C(C)=C/CCc1ccccc1)/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/h6-8,10-12,14-17H,5,9,13H2,1-4H3/b18-10+,29-19+
InChIKeySJUQIACCWYTWQI-BWLYNRQDSA-N
MW431.50 g/mol
LogP6.95
Rot. Bonds8

About ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate

ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate (PubChem CID 44603969) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
PubChem CID44603969
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Nameethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
SMILESCCOC(=O)C(C)(/C(C)=C/CCc1ccccc1)/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/h6-8,10-12,14-17H,5,9,13H2,1-4H3/b18-10+,29-19+
InChIKeySJUQIACCWYTWQI-BWLYNRQDSA-N
XLogP6.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate?
The IUPAC name of ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate (CID 44603969) is ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate?
The canonical SMILES for ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate is CCOC(=O)C(C)(/C(C)=C/CCc1ccccc1)/C(C)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate?
The InChIKey is SJUQIACCWYTWQI-BWLYNRQDSA-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/h6-8,10-12,14-17H,5,9,13H2,1-4H3/b18-10+,29-19+.
What are the key properties of ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate?
ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate has a molecular weight of 431.50 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate is sourced from PubChem (CID 44603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).