diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

C27H25F3O5 — CID 135014170

IUPACdiethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2cccc(OC)c2)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)OCC)c1
InChIInChI=1S/C27H25F3O5/c1-4-34-25(31)20-15-19(13-17-7-6-8-22(14-17)33-3)24(23(16-20)26(32)35-5-2)18-9-11-21(12-10-18)27(28,29)30/h6-12,14-16H,4-5,13H2,1-3H3
InChIKeyFMHXYTIJBNYOJE-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.33
Rot. Bonds8

About diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate (PubChem CID 135014170) has the molecular formula C27H25F3O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
PubChem CID135014170
Molecular FormulaC27H25F3O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Namediethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2cccc(OC)c2)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)OCC)c1
InChIInChI=1S/C27H25F3O5/c1-4-34-25(31)20-15-19(13-17-7-6-8-22(14-17)33-3)24(23(16-20)26(32)35-5-2)18-9-11-21(12-10-18)27(28,29)30/h6-12,14-16H,4-5,13H2,1-3H3
InChIKeyFMHXYTIJBNYOJE-UHFFFAOYSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cp-195543
CID 9823886
Diphenyl isophthalate
CID 69779
(3-Methyl-4-(4-phenoxybenzoyl)phenyl)acetic acid
CID 11717189
Methyl 3,6,7-trimethoxyphenanthrene-9-carboxylate
CID 12077590
2-[3-[3-Fluoro-5-(trifluoromethyl)phenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 17747424
2-[3-[[4-Fluoro-2-(trifluoromethyl)phenyl]methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57667311
3-[3-[[3-(5,5-Dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57705648
3-[3-[[3-Tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57705863
(3R)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 57706009
2-[3-(3,5-Difluorophenoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57754973
2-[4-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119028
(4'-{[2-(tert-Butoxycarbonyl)-4-(trifluoromethyl)benzyl]oxy}-1,1'-biphenyl-3-yl)acetic acid
CID 67119206

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate (CID 135014170) is diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(Cc2cccc(OC)c2)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The InChIKey is FMHXYTIJBNYOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O5/c1-4-34-25(31)20-15-19(13-17-7-6-8-22(14-17)33-3)24(23(16-20)26(32)35-5-2)18-9-11-21(12-10-18)27(28,29)30/h6-12,14-16H,4-5,13H2,1-3H3.
What are the key properties of diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate has a molecular weight of 486.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(3-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135014170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).