2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid

C22H26F3NO4 — CID 141057066

IUPAC2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC(C)OC(CC1=CC=C/C(=N\CCOCc2ccc(C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C22H26F3NO4/c1-15(2)30-20(21(27)28)13-17-4-3-5-19(12-17)26-10-11-29-14-16-6-8-18(9-7-16)22(23,24)25/h3-9,15,20H,10-14H2,1-2H3,(H,27,28)/b26-19+
InChIKeyLLUMJWCKYOKERF-LGUFXXKBSA-N
MW425.45 g/mol
LogP4.82
Rot. Bonds10

About 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid

2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 141057066) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID141057066
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC(C)OC(CC1=CC=C/C(=N\CCOCc2ccc(C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C22H26F3NO4/c1-15(2)30-20(21(27)28)13-17-4-3-5-19(12-17)26-10-11-29-14-16-6-8-18(9-7-16)22(23,24)25/h3-9,15,20H,10-14H2,1-2H3,(H,27,28)/b26-19+
InChIKeyLLUMJWCKYOKERF-LGUFXXKBSA-N
XLogP4.82
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
2-propan-2-yloxy-3-[3-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic Acid
CID 11281669
2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115331
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116489
(2S)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116723
2-Ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116724
3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 57719816
2-Propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid
CID 87652881
3-[3-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 91492561
2-[[4-Methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 142162851
2-[5-[2-[[3-(Trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid
CID 156779130

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid (CID 141057066) is 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid is CC(C)OC(CC1=CC=C/C(=N\CCOCc2ccc(C(F)(F)F)cc2)C1)C(=O)O.
What is the InChIKey of 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is LLUMJWCKYOKERF-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H26F3NO4/c1-15(2)30-20(21(27)28)13-17-4-3-5-19(12-17)26-10-11-29-14-16-6-8-18(9-7-16)22(23,24)25/h3-9,15,20H,10-14H2,1-2H3,(H,27,28)/b26-19+.
What are the key properties of 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid?
2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 425.45 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 141057066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).