methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate

C26H23F3O5 — CID 86617408

IUPACmethyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
SMILESCCc1cc(CC(=O)OC)ccc1-c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C=O)cc1
InChIInChI=1S/C26H23F3O5/c1-3-17-12-16(13-24(31)33-2)4-10-21(17)18-5-8-20(9-6-18)34-15-19-7-11-23(26(27,28)29)25(32)22(19)14-30/h4-12,14,32H,3,13,15H2,1-2H3
InChIKeyRQDLCGMGRXIAHO-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.75
Rot. Bonds8

About methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate

methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate (PubChem CID 86617408) has the molecular formula C26H23F3O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
PubChem CID86617408
Molecular FormulaC26H23F3O5
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Namemethyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
SMILESCCc1cc(CC(=O)OC)ccc1-c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C=O)cc1
InChIInChI=1S/C26H23F3O5/c1-3-17-12-16(13-24(31)33-2)4-10-21(17)18-5-8-20(9-6-18)34-15-19-7-11-23(26(27,28)29)25(32)22(19)14-30/h4-12,14,32H,3,13,15H2,1-2H3
InChIKeyRQDLCGMGRXIAHO-UHFFFAOYSA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate 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 methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate (CID 86617408) is methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate is CCc1cc(CC(=O)OC)ccc1-c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C=O)cc1.
What is the InChIKey of methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The InChIKey is RQDLCGMGRXIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O5/c1-3-17-12-16(13-24(31)33-2)4-10-21(17)18-5-8-20(9-6-18)34-15-19-7-11-23(26(27,28)29)25(32)22(19)14-30/h4-12,14,32H,3,13,15H2,1-2H3.
What are the key properties of methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate has a molecular weight of 472.46 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate is sourced from PubChem (CID 86617408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).