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

C27H28FNO4 — CID 91386915

IUPAC2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)C=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28FNO4/c1-19(2)17-24(22-13-11-21(12-14-22)20-7-4-3-5-8-20)29-33-16-15-32-25-10-6-9-23(27(25)28)18-26(30)31/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,30,31)
InChIKeyZGSPDGHSJDIIKT-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.72
Rot. Bonds11

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

2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 91386915) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
PubChem CID91386915
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)C=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28FNO4/c1-19(2)17-24(22-13-11-21(12-14-22)20-7-4-3-5-8-20)29-33-16-15-32-25-10-6-9-23(27(25)28)18-26(30)31/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,30,31)
InChIKeyZGSPDGHSJDIIKT-UHFFFAOYSA-N
XLogP5.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.72
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-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid (CID 91386915) is 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid is CC(C)C=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
The InChIKey is ZGSPDGHSJDIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-19(2)17-24(22-13-11-21(12-14-22)20-7-4-3-5-8-20)29-33-16-15-32-25-10-6-9-23(27(25)28)18-26(30)31/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 449.52 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 91386915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).