3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid

C33H28F6O4 — CID 23555823

IUPAC3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H28F6O4/c1-21-4-6-24(7-5-21)31(32(34,35)36,33(37,38)39)25-12-18-28(19-13-25)43-27-16-10-23(11-17-27)30(2,20-29(40)41)22-8-14-26(42-3)15-9-22/h4-19H,20H2,1-3H3,(H,40,41)
InChIKeyJMFGZOTWRXXHKM-UHFFFAOYSA-N
MW602.57 g/mol
LogP8.99
Rot. Bonds9

About 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid

3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid (PubChem CID 23555823) has the molecular formula C33H28F6O4 and a molecular weight of 602.57 g/mol. Its IUPAC name is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid
PubChem CID23555823
Molecular FormulaC33H28F6O4
Molecular Weight602.57 g/mol
Exact Mass602.19
IUPAC Name3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H28F6O4/c1-21-4-6-24(7-5-21)31(32(34,35)36,33(37,38)39)25-12-18-28(19-13-25)43-27-16-10-23(11-17-27)30(2,20-29(40)41)22-8-14-26(42-3)15-9-22/h4-19H,20H2,1-3H3,(H,40,41)
InChIKeyJMFGZOTWRXXHKM-UHFFFAOYSA-N
XLogP8.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid (CID 23555823) is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid is COc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid?
The InChIKey is JMFGZOTWRXXHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6O4/c1-21-4-6-24(7-5-21)31(32(34,35)36,33(37,38)39)25-12-18-28(19-13-25)43-27-16-10-23(11-17-27)30(2,20-29(40)41)22-8-14-26(42-3)15-9-22/h4-19H,20H2,1-3H3,(H,40,41).
What are the key properties of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid?
3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid has a molecular weight of 602.57 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 23555823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).