ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

C25H22F3NO3 — CID 123886820

IUPACethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccccc1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3NO3/c1-2-31-24(30)17-23(29-21-6-4-3-5-7-21)20-12-8-18(9-13-20)16-19-10-14-22(15-11-19)32-25(26,27)28/h3-15H,2,16-17H2,1H3/b29-23+
InChIKeyAYXIVILFMRLOPO-BYNJWEBRSA-N
MW441.45 g/mol
LogP6.25
Rot. Bonds8

About ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (PubChem CID 123886820) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
PubChem CID123886820
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Nameethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccccc1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3NO3/c1-2-31-24(30)17-23(29-21-6-4-3-5-7-21)20-12-8-18(9-13-20)16-19-10-14-22(15-11-19)32-25(26,27)28/h3-15H,2,16-17H2,1H3/b29-23+
InChIKeyAYXIVILFMRLOPO-BYNJWEBRSA-N
XLogP6.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (CID 123886820) is ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is CCOC(=O)C/C(=N\c1ccccc1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The InChIKey is AYXIVILFMRLOPO-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-2-31-24(30)17-23(29-21-6-4-3-5-7-21)20-12-8-18(9-13-20)16-19-10-14-22(15-11-19)32-25(26,27)28/h3-15H,2,16-17H2,1H3/b29-23+.
What are the key properties of ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate has a molecular weight of 441.45 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 123886820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).