ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

C25H20F5NO3 — CID 123947616

IUPACethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccc(F)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F5NO3/c1-2-33-24(32)15-23(31-19-9-12-21(26)22(27)14-19)18-7-3-16(4-8-18)13-17-5-10-20(11-6-17)34-25(28,29)30/h3-12,14H,2,13,15H2,1H3/b31-23+
InChIKeyGANCJCQZLJSHRH-UQRQXUALSA-N
MW477.43 g/mol
LogP6.53
Rot. Bonds8

About ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (PubChem CID 123947616) has the molecular formula C25H20F5NO3 and a molecular weight of 477.43 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
PubChem CID123947616
Molecular FormulaC25H20F5NO3
Molecular Weight477.43 g/mol
Exact Mass477.14
IUPAC Nameethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccc(F)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F5NO3/c1-2-33-24(32)15-23(31-19-9-12-21(26)22(27)14-19)18-7-3-16(4-8-18)13-17-5-10-20(11-6-17)34-25(28,29)30/h3-12,14H,2,13,15H2,1H3/b31-23+
InChIKeyGANCJCQZLJSHRH-UQRQXUALSA-N
XLogP6.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.53
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-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (CID 123947616) is ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is CCOC(=O)C/C(=N\c1ccc(F)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The InChIKey is GANCJCQZLJSHRH-UQRQXUALSA-N. The full InChI is InChI=1S/C25H20F5NO3/c1-2-33-24(32)15-23(31-19-9-12-21(26)22(27)14-19)18-7-3-16(4-8-18)13-17-5-10-20(11-6-17)34-25(28,29)30/h3-12,14H,2,13,15H2,1H3/b31-23+.
What are the key properties of ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate has a molecular weight of 477.43 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 123947616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).