2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H21ClF6O2 — CID 59004794

IUPAC2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H21ClF6O2/c1-14(2)9-21(24(34)35)19-11-17(15-3-6-20(7-4-15)25(28,29)30)10-18(12-19)16-5-8-23(27)22(13-16)26(31,32)33/h3-8,10-14,21H,9H2,1-2H3,(H,34,35)
InChIKeyYUHXQICUKHAMGC-UHFFFAOYSA-N
MW514.89 g/mol
LogP8.93
Rot. Bonds6

About 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 59004794) has the molecular formula C26H21ClF6O2 and a molecular weight of 514.89 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID59004794
Molecular FormulaC26H21ClF6O2
Molecular Weight514.89 g/mol
Exact Mass514.11
IUPAC Name2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H21ClF6O2/c1-14(2)9-21(24(34)35)19-11-17(15-3-6-20(7-4-15)25(28,29)30)10-18(12-19)16-5-8-23(27)22(13-16)26(31,32)33/h3-8,10-14,21H,9H2,1-2H3,(H,34,35)
InChIKeyYUHXQICUKHAMGC-UHFFFAOYSA-N
XLogP8.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 59004794) is 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is YUHXQICUKHAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF6O2/c1-14(2)9-21(24(34)35)19-11-17(15-3-6-20(7-4-15)25(28,29)30)10-18(12-19)16-5-8-23(27)22(13-16)26(31,32)33/h3-8,10-14,21H,9H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 514.89 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).