1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate

C48H42F12O6 — CID 21362188

IUPAC1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc(C(c2ccc(OC(C)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(=O)Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C48H42F12O6/c1-6-42(5,40(63)66-38-26-18-33(19-27-38)43(45(49,50)51,46(52,53)54)31-12-20-35(61)21-13-31)28-41(3,4)39(62)65-37-24-16-34(17-25-37)44(47(55,56)57,48(58,59)60)32-14-22-36(23-15-32)64-29(2)30-10-8-7-9-11-30/h7-27,29,61H,6,28H2,1-5H3
InChIKeyKKQIJDNSTBFFTN-UHFFFAOYSA-N
MW942.83 g/mol
LogP13.70
Rot. Bonds14

About 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 21362188) has the molecular formula C48H42F12O6 and a molecular weight of 942.83 g/mol. Its IUPAC name is 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID21362188
Molecular FormulaC48H42F12O6
Molecular Weight942.83 g/mol
Exact Mass942.28
IUPAC Name1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc(C(c2ccc(OC(C)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(=O)Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C48H42F12O6/c1-6-42(5,40(63)66-38-26-18-33(19-27-38)43(45(49,50)51,46(52,53)54)31-12-20-35(61)21-13-31)28-41(3,4)39(62)65-37-24-16-34(17-25-37)44(47(55,56)57,48(58,59)60)32-14-22-36(23-15-32)64-29(2)30-10-8-7-9-11-30/h7-27,29,61H,6,28H2,1-5H3
InChIKeyKKQIJDNSTBFFTN-UHFFFAOYSA-N
XLogP13.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.83
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 21362188) is 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)Oc1ccc(C(c2ccc(OC(C)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(=O)Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is KKQIJDNSTBFFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F12O6/c1-6-42(5,40(63)66-38-26-18-33(19-27-38)43(45(49,50)51,46(52,53)54)31-12-20-35(61)21-13-31)28-41(3,4)39(62)65-37-24-16-34(17-25-37)44(47(55,56)57,48(58,59)60)32-14-22-36(23-15-32)64-29(2)30-10-8-7-9-11-30/h7-27,29,61H,6,28H2,1-5H3.
What are the key properties of 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 942.83 g/mol, XLogP of 13.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 5-O-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-phenylethoxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 21362188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).