4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol

C40H52F6O5 — CID 20736160

IUPAC4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol
SMILESCCOCOC(Cc1ccc(C(C)(CC)CC(C)(CC(C)(C)c2ccc(O)cc2)c2ccc(OC(C)OCC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C40H52F6O5/c1-9-36(7,31-14-12-29(13-15-31)24-38(39(41,42)43,40(44,45)46)50-27-48-10-2)26-37(8,25-35(5,6)30-16-20-33(47)21-17-30)32-18-22-34(23-19-32)51-28(4)49-11-3/h12-23,28,47H,9-11,24-27H2,1-8H3
InChIKeyQWDGHGPBFDDNFC-UHFFFAOYSA-N
MW726.84 g/mol
LogP10.95
Rot. Bonds18

About 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol

4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol (PubChem CID 20736160) has the molecular formula C40H52F6O5 and a molecular weight of 726.84 g/mol. Its IUPAC name is 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol
PubChem CID20736160
Molecular FormulaC40H52F6O5
Molecular Weight726.84 g/mol
Exact Mass726.37
IUPAC Name4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol
SMILESCCOCOC(Cc1ccc(C(C)(CC)CC(C)(CC(C)(C)c2ccc(O)cc2)c2ccc(OC(C)OCC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C40H52F6O5/c1-9-36(7,31-14-12-29(13-15-31)24-38(39(41,42)43,40(44,45)46)50-27-48-10-2)26-37(8,25-35(5,6)30-16-20-33(47)21-17-30)32-18-22-34(23-19-32)51-28(4)49-11-3/h12-23,28,47H,9-11,24-27H2,1-8H3
InChIKeyQWDGHGPBFDDNFC-UHFFFAOYSA-N
XLogP10.95
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol?
The IUPAC name of 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol (CID 20736160) is 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol.
What is the SMILES notation for 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol?
The canonical SMILES for 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol is CCOCOC(Cc1ccc(C(C)(CC)CC(C)(CC(C)(C)c2ccc(O)cc2)c2ccc(OC(C)OCC)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol?
The InChIKey is QWDGHGPBFDDNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F6O5/c1-9-36(7,31-14-12-29(13-15-31)24-38(39(41,42)43,40(44,45)46)50-27-48-10-2)26-37(8,25-35(5,6)30-16-20-33(47)21-17-30)32-18-22-34(23-19-32)51-28(4)49-11-3/h12-23,28,47H,9-11,24-27H2,1-8H3.
What are the key properties of 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol?
4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol has a molecular weight of 726.84 g/mol, XLogP of 10.95, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-ethoxyethoxy)phenyl]-6-[4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-2,4,6-trimethyloctan-2-yl]phenol is sourced from PubChem (CID 20736160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).