2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid

C25H22F3NO4 — CID 90787704

IUPAC2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
SMILESC=C(NOCc1cccc(C(F)(F)F)c1)c1cc(-c2cccc(CC(=O)O)c2)ccc1OC
InChIInChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14,29H,1,13,15H2,2H3,(H,30,31)
InChIKeyOEWSYLNWXQUHFY-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.70
Rot. Bonds9

About 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid (PubChem CID 90787704) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
PubChem CID90787704
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
SMILESC=C(NOCc1cccc(C(F)(F)F)c1)c1cc(-c2cccc(CC(=O)O)c2)ccc1OC
InChIInChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14,29H,1,13,15H2,2H3,(H,30,31)
InChIKeyOEWSYLNWXQUHFY-UHFFFAOYSA-N
XLogP5.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid (CID 90787704) is 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid is C=C(NOCc1cccc(C(F)(F)F)c1)c1cc(-c2cccc(CC(=O)O)c2)ccc1OC.
What is the InChIKey of 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The InChIKey is OEWSYLNWXQUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14,29H,1,13,15H2,2H3,(H,30,31).
What are the key properties of 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methoxy-3-[1-[[3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 90787704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).