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

C27H28FNO4 — CID 87833373

IUPAC2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)C/C(=N\OCCOc1cccc(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/h3-14,19H,15-18H2,1-2H3,(H,30,31)/b29-24+
InChIKeyONFZDVMWBQISIZ-RMLRFSFXSA-N
MW449.52 g/mol
LogP5.97
Rot. Bonds11

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

2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 87833373) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid
PubChem CID87833373
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid
SMILESCC(C)C/C(=N\OCCOc1cccc(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/h3-14,19H,15-18H2,1-2H3,(H,30,31)/b29-24+
InChIKeyONFZDVMWBQISIZ-RMLRFSFXSA-N
XLogP5.97
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.97
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'}, {'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-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid (CID 87833373) is 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid is CC(C)C/C(=N\OCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid?
The InChIKey is ONFZDVMWBQISIZ-RMLRFSFXSA-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/h3-14,19H,15-18H2,1-2H3,(H,30,31)/b29-24+.
What are the key properties of 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 449.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[(E)-[3-methyl-1-(4-phenylphenyl)butylidene]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87833373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).