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

C24H24F3NO3 — CID 68733423

IUPAC2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C#N)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H24F3NO3/c1-14(2)9-21(23(29)30)17-10-18(12-28)22(31-13-15-3-4-15)20(11-17)16-5-7-19(8-6-16)24(25,26)27/h5-8,10-11,14-15,21H,3-4,9,13H2,1-2H3,(H,29,30)
InChIKeyRQXFZUNJOJYKOH-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.25
Rot. Bonds8

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

2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 68733423) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID68733423
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C#N)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H24F3NO3/c1-14(2)9-21(23(29)30)17-10-18(12-28)22(31-13-15-3-4-15)20(11-17)16-5-7-19(8-6-16)24(25,26)27/h5-8,10-11,14-15,21H,3-4,9,13H2,1-2H3,(H,29,30)
InChIKeyRQXFZUNJOJYKOH-UHFFFAOYSA-N
XLogP6.25
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 68733423) is 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(C#N)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is RQXFZUNJOJYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-14(2)9-21(23(29)30)17-10-18(12-28)22(31-13-15-3-4-15)20(11-17)16-5-7-19(8-6-16)24(25,26)27/h5-8,10-11,14-15,21H,3-4,9,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 431.45 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 68733423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).