4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid

C28H28F3NO5 — CID 72968076

IUPAC4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(C=NOCCOc2ccc(C(=O)O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H28F3NO5/c1-27(2,3)21-8-4-19(5-9-21)17-32-37-15-14-35-23-12-13-24(26(33)34)25(16-23)36-18-20-6-10-22(11-7-20)28(29,30)31/h4-13,16-17H,14-15,18H2,1-3H3,(H,33,34)
InChIKeyWDMKWAWYLUXOIV-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.71
Rot. Bonds10

About 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid

4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid (PubChem CID 72968076) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
PubChem CID72968076
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
SMILESCC(C)(C)c1ccc(C=NOCCOc2ccc(C(=O)O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H28F3NO5/c1-27(2,3)21-8-4-19(5-9-21)17-32-37-15-14-35-23-12-13-24(26(33)34)25(16-23)36-18-20-6-10-22(11-7-20)28(29,30)31/h4-13,16-17H,14-15,18H2,1-3H3,(H,33,34)
InChIKeyWDMKWAWYLUXOIV-UHFFFAOYSA-N
XLogP6.71
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid
CID 173181723
2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 72959512
4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 72836395
2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 11295861
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
CID 129382360
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
CID 86597392
(E)-N-[(4-tert-butylphenyl)methoxy]-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 6906138
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid (CID 72968076) is 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid is CC(C)(C)c1ccc(C=NOCCOc2ccc(C(=O)O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid?
The InChIKey is WDMKWAWYLUXOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-27(2,3)21-8-4-19(5-9-21)17-32-37-15-14-35-23-12-13-24(26(33)34)25(16-23)36-18-20-6-10-22(11-7-20)28(29,30)31/h4-13,16-17H,14-15,18H2,1-3H3,(H,33,34).
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid?
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid has a molecular weight of 515.53 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 72968076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).