2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid

C26H30F3NO4 — CID 173144476

IUPAC2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)C2CCCC2)cc1C)C(=O)O
InChIInChI=1S/C26H30F3NO4/c1-3-23(25(31)32)34-24-13-10-19(14-17(24)2)15-22(20-6-4-5-7-20)30-33-16-18-8-11-21(12-9-18)26(27,28)29/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,31,32)
InChIKeyJURPGBGKEKAIOD-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.56
Rot. Bonds10

About 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid

2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid (PubChem CID 173144476) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
PubChem CID173144476
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)C2CCCC2)cc1C)C(=O)O
InChIInChI=1S/C26H30F3NO4/c1-3-23(25(31)32)34-24-13-10-19(14-17(24)2)15-22(20-6-4-5-7-20)30-33-16-18-8-11-21(12-9-18)26(27,28)29/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,31,32)
InChIKeyJURPGBGKEKAIOD-UHFFFAOYSA-N
XLogP6.56
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-3-(3-((E)-1-(4-Methoxybenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25115103
2-[4-[2-[Methoxy-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616173
(S)-2-Ethoxy-3-(3-(5-(4-methoxyphenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116487
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-phenylpropanoic acid
CID 118726812
2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
CID 51003427
5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 51003429
2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
CID 53316731
2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
CID 53320654
2-[2-methyl-4-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]phenoxy]acetic Acid
CID 10114394
2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 10302047
2-[2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)phenoxy]acetic Acid
CID 11313738
2-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic Acid
CID 11325680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid (CID 173144476) is 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid is CCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)C2CCCC2)cc1C)C(=O)O.
What is the InChIKey of 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid?
The InChIKey is JURPGBGKEKAIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-3-23(25(31)32)34-24-13-10-19(14-17(24)2)15-22(20-6-4-5-7-20)30-33-16-18-8-11-21(12-9-18)26(27,28)29/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid?
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid has a molecular weight of 477.52 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 173144476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).