2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid

C22H24F3NO4 — CID 87652881

IUPAC2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid
SMILES[H]/N=C(\COCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)11-15-5-3-7-17(9-15)19(26)13-29-12-16-6-4-8-18(10-16)22(23,24)25/h3-10,14,20,26H,11-13H2,1-2H3,(H,27,28)/b26-19+
InChIKeyNPKSXPWXXWOGQX-LGUFXXKBSA-N
MW423.43 g/mol
LogP4.71
Rot. Bonds10

About 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid

2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid (PubChem CID 87652881) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid
PubChem CID87652881
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid
SMILES[H]/N=C(\COCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)11-15-5-3-7-17(9-15)19(26)13-29-12-16-6-4-8-18(10-16)22(23,24)25/h3-10,14,20,26H,11-13H2,1-2H3,(H,27,28)/b26-19+
InChIKeyNPKSXPWXXWOGQX-LGUFXXKBSA-N
XLogP4.71
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid?
The IUPAC name of 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid (CID 87652881) is 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid is [H]/N=C(\COCc1cccc(C(F)(F)F)c1)c1cccc(CC(OC(C)C)C(=O)O)c1.
What is the InChIKey of 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid?
The InChIKey is NPKSXPWXXWOGQX-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-14(2)30-20(21(27)28)11-15-5-3-7-17(9-15)19(26)13-29-12-16-6-4-8-18(10-16)22(23,24)25/h3-10,14,20,26H,11-13H2,1-2H3,(H,27,28)/b26-19+.
What are the key properties of 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid?
2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid has a molecular weight of 423.43 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[3-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 87652881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).