2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid

C27H26F3NO4 — CID 91420275

IUPAC2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCONC(=CCC(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26F3NO4/c1-19-23(18-26(32)33)8-5-9-25(19)34-16-17-35-31-24(14-15-27(28,29)30)22-12-10-21(11-13-22)20-6-3-2-4-7-20/h2-14,31H,15-18H2,1H3,(H,32,33)
InChIKeyGYJZKKQBSGDNJG-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.18
Rot. Bonds11

About 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid

2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 91420275) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
PubChem CID91420275
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCONC(=CCC(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26F3NO4/c1-19-23(18-26(32)33)8-5-9-25(19)34-16-17-35-31-24(14-15-27(28,29)30)22-12-10-21(11-13-22)20-6-3-2-4-7-20/h2-14,31H,15-18H2,1H3,(H,32,33)
InChIKeyGYJZKKQBSGDNJG-UHFFFAOYSA-N
XLogP6.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid (CID 91420275) is 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid is Cc1c(CC(=O)O)cccc1OCCONC(=CCC(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The InChIKey is GYJZKKQBSGDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-19-23(18-26(32)33)8-5-9-25(19)34-16-17-35-31-24(14-15-27(28,29)30)22-12-10-21(11-13-22)20-6-3-2-4-7-20/h2-14,31H,15-18H2,1H3,(H,32,33).
What are the key properties of 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-[[4,4,4-trifluoro-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 91420275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).