4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

C28H21F9O5 — CID 22898052

IUPAC4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(C(c3ccc(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC(F)(F)F
InChIInChI=1S/C28H21F9O5/c1-14-5-7-18(11-15(14)2)25(26(29,30)31,27(32,33)34)19-8-10-21(16(3)12-19)41-23(38)17-6-9-20(24(39)40-4)22(13-17)42-28(35,36)37/h5-13H,1-4H3
InChIKeyGGUPBIZUFVGXSW-UHFFFAOYSA-N
MW608.45 g/mol
LogP7.93
Rot. Bonds6

About 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (PubChem CID 22898052) has the molecular formula C28H21F9O5 and a molecular weight of 608.45 g/mol. Its IUPAC name is 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
PubChem CID22898052
Molecular FormulaC28H21F9O5
Molecular Weight608.45 g/mol
Exact Mass608.12
IUPAC Name4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(C(c3ccc(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC(F)(F)F
InChIInChI=1S/C28H21F9O5/c1-14-5-7-18(11-15(14)2)25(26(29,30)31,27(32,33)34)19-8-10-21(16(3)12-19)41-23(38)17-6-9-20(24(39)40-4)22(13-17)42-28(35,36)37/h5-13H,1-4H3
InChIKeyGGUPBIZUFVGXSW-UHFFFAOYSA-N
XLogP7.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (CID 22898052) is 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2ccc(C(c3ccc(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-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
The InChIKey is GGUPBIZUFVGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O5/c1-14-5-7-18(11-15(14)2)25(26(29,30)31,27(32,33)34)19-8-10-21(16(3)12-19)41-23(38)17-6-9-20(24(39)40-4)22(13-17)42-28(35,36)37/h5-13H,1-4H3.
What are the key properties of 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?
4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate has a molecular weight of 608.45 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is sourced from PubChem (CID 22898052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).