2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid

C28H38F3N3O3 — CID 71124343

IUPAC2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCC/N=C(\CCCc1ccc(OC(C)(C)C(=O)O)cc1)NNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H38F3N3O3/c1-4-5-6-7-18-32-25(34-33-20-22-11-8-12-23(19-22)28(29,30)31)13-9-10-21-14-16-24(17-15-21)37-27(2,3)26(35)36/h8,11-12,14-17,19,33H,4-7,9-10,13,18,20H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyQPIHQAPGFYJQNA-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.54
Rot. Bonds15

About 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid

2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71124343) has the molecular formula C28H38F3N3O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid
PubChem CID71124343
Molecular FormulaC28H38F3N3O3
Molecular Weight521.62 g/mol
Exact Mass521.29
IUPAC Name2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCC/N=C(\CCCc1ccc(OC(C)(C)C(=O)O)cc1)NNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H38F3N3O3/c1-4-5-6-7-18-32-25(34-33-20-22-11-8-12-23(19-22)28(29,30)31)13-9-10-21-14-16-24(17-15-21)37-27(2,3)26(35)36/h8,11-12,14-17,19,33H,4-7,9-10,13,18,20H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyQPIHQAPGFYJQNA-UHFFFAOYSA-N
XLogP6.54
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane
CID 142803303
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
N'-benzylhexadecanehydrazide
CID 154391297
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 68700218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid (CID 71124343) is 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid is CCCCCC/N=C(\CCCc1ccc(OC(C)(C)C(=O)O)cc1)NNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QPIHQAPGFYJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O3/c1-4-5-6-7-18-32-25(34-33-20-22-11-8-12-23(19-22)28(29,30)31)13-9-10-21-14-16-24(17-15-21)37-27(2,3)26(35)36/h8,11-12,14-17,19,33H,4-7,9-10,13,18,20H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.54, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hexylimino-4-[2-[[3-(trifluoromethyl)phenyl]methyl]hydrazinyl]butyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).