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

C25H21Cl2F3O2 — CID 59004816

IUPAC2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C25H21Cl2F3O2/c1-14(2)9-22(24(31)32)18-11-16(15-3-5-19(6-4-15)25(28,29)30)10-17(12-18)21-13-20(26)7-8-23(21)27/h3-8,10-14,22H,9H2,1-2H3,(H,31,32)
InChIKeyHDCFFBWJJWILHG-UHFFFAOYSA-N
MW481.34 g/mol
LogP8.56
Rot. Bonds6

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

2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 59004816) has the molecular formula C25H21Cl2F3O2 and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID59004816
Molecular FormulaC25H21Cl2F3O2
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC Name2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C25H21Cl2F3O2/c1-14(2)9-22(24(31)32)18-11-16(15-3-5-19(6-4-15)25(28,29)30)10-17(12-18)21-13-20(26)7-8-23(21)27/h3-8,10-14,22H,9H2,1-2H3,(H,31,32)
InChIKeyHDCFFBWJJWILHG-UHFFFAOYSA-N
XLogP8.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 59004816) is 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is HDCFFBWJJWILHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3O2/c1-14(2)9-22(24(31)32)18-11-16(15-3-5-19(6-4-15)25(28,29)30)10-17(12-18)21-13-20(26)7-8-23(21)27/h3-8,10-14,22H,9H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 481.34 g/mol, XLogP of 8.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59004816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).