2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid

C27H26F3NO4 — CID 173144383

IUPAC2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-3-24(26(32)33)35-25-14-11-20(15-18(25)2)16-23(21-7-5-4-6-8-21)31-34-17-19-9-12-22(13-10-19)27(28,29)30/h4-15,24H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyZSKGNEYUGXGYRY-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.42
Rot. Bonds10

About 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid

2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid (PubChem CID 173144383) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
PubChem CID173144383
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-3-24(26(32)33)35-25-14-11-20(15-18(25)2)16-23(21-7-5-4-6-8-21)31-34-17-19-9-12-22(13-10-19)27(28,29)30/h4-15,24H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyZSKGNEYUGXGYRY-UHFFFAOYSA-N
XLogP6.42
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.42
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'}

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Related Compounds

2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
CID 173144476
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87727879
2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
CID 173144445
2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid
CID 87718556
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 74423772
2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid
CID 91255452
2,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-3-imine
CID 145436363
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid (CID 173144383) is 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid is CCC(Oc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid?
The InChIKey is ZSKGNEYUGXGYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-3-24(26(32)33)35-25-14-11-20(15-18(25)2)16-23(21-7-5-4-6-8-21)31-34-17-19-9-12-22(13-10-19)27(28,29)30/h4-15,24H,3,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid?
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 173144383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).