2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid

C20H22FNO4 — CID 91300323

IUPAC2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid
SMILESC=C(NOCc1ccccc1F)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C20H22FNO4/c1-4-18(20(23)24)26-19-10-9-15(11-13(19)2)14(3)22-25-12-16-7-5-6-8-17(16)21/h5-11,18,22H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyHDPJACGDCHKJGF-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.07
Rot. Bonds9

About 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid

2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid (PubChem CID 91300323) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid
PubChem CID91300323
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid
SMILESC=C(NOCc1ccccc1F)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C20H22FNO4/c1-4-18(20(23)24)26-19-10-9-15(11-13(19)2)14(3)22-25-12-16-7-5-6-8-17(16)21/h5-11,18,22H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyHDPJACGDCHKJGF-UHFFFAOYSA-N
XLogP4.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.07
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-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid (CID 91300323) is 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid is C=C(NOCc1ccccc1F)c1ccc(OC(CC)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid?
The InChIKey is HDPJACGDCHKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-4-18(20(23)24)26-19-10-9-15(11-13(19)2)14(3)22-25-12-16-7-5-6-8-17(16)21/h5-11,18,22H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid?
2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid has a molecular weight of 359.40 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 91300323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).