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

C29H26F6O4 — CID 22898017

IUPAC3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1
InChIInChI=1S/C29H26F6O4/c1-15-10-22(11-16(2)19(15)5)27(28(30,31)32,29(33,34)35)23-12-17(3)24(18(4)13-23)39-26(37)21-9-7-8-20(14-21)25(36)38-6/h7-14H,1-6H3
InChIKeySIEPVKSMTXMTLL-UHFFFAOYSA-N
MW552.51 g/mol
LogP7.65
Rot. Bonds5

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

3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 22898017) has the molecular formula C29H26F6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID22898017
Molecular FormulaC29H26F6O4
Molecular Weight552.51 g/mol
Exact Mass552.17
IUPAC Name3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1
InChIInChI=1S/C29H26F6O4/c1-15-10-22(11-16(2)19(15)5)27(28(30,31)32,29(33,34)35)23-12-17(3)24(18(4)13-23)39-26(37)21-9-7-8-20(14-21)25(36)38-6/h7-14H,1-6H3
InChIKeySIEPVKSMTXMTLL-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 22898017) is 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1.
What is the InChIKey of 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is SIEPVKSMTXMTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O4/c1-15-10-22(11-16(2)19(15)5)27(28(30,31)32,29(33,34)35)23-12-17(3)24(18(4)13-23)39-26(37)21-9-7-8-20(14-21)25(36)38-6/h7-14H,1-6H3.
What are the key properties of 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 552.51 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).