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

C27H22F6O4 — CID 22898053

IUPAC3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(c3ccc(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1
InChIInChI=1S/C27H22F6O4/c1-15-8-9-20(12-16(15)2)25(26(28,29)30,27(31,32)33)21-10-11-22(17(3)13-21)37-24(35)19-7-5-6-18(14-19)23(34)36-4/h5-14H,1-4H3
InChIKeyKDLMMPYTSJIKGR-UHFFFAOYSA-N
MW524.46 g/mol
LogP7.03
Rot. Bonds5

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

3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 22898053) has the molecular formula C27H22F6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID22898053
Molecular FormulaC27H22F6O4
Molecular Weight524.46 g/mol
Exact Mass524.14
IUPAC Name3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(c3ccc(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1
InChIInChI=1S/C27H22F6O4/c1-15-8-9-20(12-16(15)2)25(26(28,29)30,27(31,32)33)21-10-11-22(17(3)13-21)37-24(35)19-7-5-6-18(14-19)23(34)36-4/h5-14H,1-4H3
InChIKeyKDLMMPYTSJIKGR-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 22898053) is 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2ccc(C(c3ccc(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)c1.
What is the InChIKey of 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is KDLMMPYTSJIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O4/c1-15-8-9-20(12-16(15)2)25(26(28,29)30,27(31,32)33)21-10-11-22(17(3)13-21)37-24(35)19-7-5-6-18(14-19)23(34)36-4/h5-14H,1-4H3.
What are the key properties of 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 524.46 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).