3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C24H25F3O3 — CID 162702634

IUPAC3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(CC2=C(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)CCC2)c1
InChIInChI=1S/C24H25F3O3/c1-16-4-2-5-17(12-16)13-19-6-3-7-20(19)15-30-21-10-8-18(9-11-23(28)29)22(14-21)24(25,26)27/h2,4-5,8,10,12,14H,3,6-7,9,11,13,15H2,1H3,(H,28,29)
InChIKeyKVAJUVFJDRIXEP-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.13
Rot. Bonds8

About 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162702634) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162702634
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(CC2=C(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)CCC2)c1
InChIInChI=1S/C24H25F3O3/c1-16-4-2-5-17(12-16)13-19-6-3-7-20(19)15-30-21-10-8-18(9-11-23(28)29)22(14-21)24(25,26)27/h2,4-5,8,10,12,14H,3,6-7,9,11,13,15H2,1H3,(H,28,29)
InChIKeyKVAJUVFJDRIXEP-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 162702634) is 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is Cc1cccc(CC2=C(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)CCC2)c1.
What is the InChIKey of 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KVAJUVFJDRIXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-16-4-2-5-17(12-16)13-19-6-3-7-20(19)15-30-21-10-8-18(9-11-23(28)29)22(14-21)24(25,26)27/h2,4-5,8,10,12,14H,3,6-7,9,11,13,15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 418.46 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).