4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

C30H25F9O5 — CID 21138664

IUPAC4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC(F)(F)F
InChIInChI=1S/C30H25F9O5/c1-14-9-20(10-15(2)18(14)5)27(28(31,32)33,29(34,35)36)21-11-16(3)24(17(4)12-21)43-25(40)19-7-8-22(26(41)42-6)23(13-19)44-30(37,38)39/h7-13H,1-6H3
InChIKeyNYAFVMSJIHTXIG-UHFFFAOYSA-N
MW636.51 g/mol
LogP8.54
Rot. Bonds6

About 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (PubChem CID 21138664) has the molecular formula C30H25F9O5 and a molecular weight of 636.51 g/mol. Its IUPAC name is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
PubChem CID21138664
Molecular FormulaC30H25F9O5
Molecular Weight636.51 g/mol
Exact Mass636.16
IUPAC Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC(F)(F)F
InChIInChI=1S/C30H25F9O5/c1-14-9-20(10-15(2)18(14)5)27(28(31,32)33,29(34,35)36)21-11-16(3)24(17(4)12-21)43-25(40)19-7-8-22(26(41)42-6)23(13-19)44-30(37,38)39/h7-13H,1-6H3
InChIKeyNYAFVMSJIHTXIG-UHFFFAOYSA-N
XLogP8.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate 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 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (CID 21138664) is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC(F)(F)F.
What is the InChIKey of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The InChIKey is NYAFVMSJIHTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F9O5/c1-14-9-20(10-15(2)18(14)5)27(28(31,32)33,29(34,35)36)21-11-16(3)24(17(4)12-21)43-25(40)19-7-8-22(26(41)42-6)23(13-19)44-30(37,38)39/h7-13H,1-6H3.
What are the key properties of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate has a molecular weight of 636.51 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is sourced from PubChem (CID 21138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).