2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

C32H32F6O3 — CID 15941993

IUPAC2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C32H32F6O3/c1-5-29(6-2,26-12-13-27(21(4)17-26)24-9-7-8-22(18-24)19-28(39)40)25-11-10-23(20(3)16-25)14-15-30(41,31(33,34)35)32(36,37)38/h7-18,41H,5-6,19H2,1-4H3,(H,39,40)/b15-14+
InChIKeyYRXAYZDEAPORNO-CCEZHUSRSA-N
MW578.59 g/mol
LogP8.57
Rot. Bonds9

About 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (PubChem CID 15941993) has the molecular formula C32H32F6O3 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
PubChem CID15941993
Molecular FormulaC32H32F6O3
Molecular Weight578.59 g/mol
Exact Mass578.23
IUPAC Name2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C32H32F6O3/c1-5-29(6-2,26-12-13-27(21(4)17-26)24-9-7-8-22(18-24)19-28(39)40)25-11-10-23(20(3)16-25)14-15-30(41,31(33,34)35)32(36,37)38/h7-18,41H,5-6,19H2,1-4H3,(H,39,40)/b15-14+
InChIKeyYRXAYZDEAPORNO-CCEZHUSRSA-N
XLogP8.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (CID 15941993) is 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is YRXAYZDEAPORNO-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H32F6O3/c1-5-29(6-2,26-12-13-27(21(4)17-26)24-9-7-8-22(18-24)19-28(39)40)25-11-10-23(20(3)16-25)14-15-30(41,31(33,34)35)32(36,37)38/h7-18,41H,5-6,19H2,1-4H3,(H,39,40)/b15-14+.
What are the key properties of 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 578.59 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 15941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).