ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate

C26H24F3NO4 — CID 175972254

IUPACethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(/C(C)=N/c1cccc(OC)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-4-33-25(31)24(17(2)30-21-6-5-7-23(16-21)32-3)20-10-8-18(9-11-20)19-12-14-22(15-13-19)34-26(27,28)29/h5-16,24H,4H2,1-3H3/b30-17+
InChIKeyFYZCIEJEMQWMHW-OCSSWDANSA-N
MW471.48 g/mol
LogP6.70
Rot. Bonds8

About ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate

ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate (PubChem CID 175972254) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate
PubChem CID175972254
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Nameethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(/C(C)=N/c1cccc(OC)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-4-33-25(31)24(17(2)30-21-6-5-7-23(16-21)32-3)20-10-8-18(9-11-20)19-12-14-22(15-13-19)34-26(27,28)29/h5-16,24H,4H2,1-3H3/b30-17+
InChIKeyFYZCIEJEMQWMHW-OCSSWDANSA-N
XLogP6.70
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate 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 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate (CID 175972254) is ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate is CCOC(=O)C(/C(C)=N/c1cccc(OC)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate?
The InChIKey is FYZCIEJEMQWMHW-OCSSWDANSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-4-33-25(31)24(17(2)30-21-6-5-7-23(16-21)32-3)20-10-8-18(9-11-20)19-12-14-22(15-13-19)34-26(27,28)29/h5-16,24H,4H2,1-3H3/b30-17+.
What are the key properties of ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate?
ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate has a molecular weight of 471.48 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate is sourced from PubChem (CID 175972254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).