3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate

C18H23BrFNO4 — CID 166976808

IUPAC3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate
SMILESC=C(CCF)C(=O)N(CCOCCCOC(C)=O)c1cccc(Br)c1
InChIInChI=1S/C18H23BrFNO4/c1-14(7-8-20)18(23)21(17-6-3-5-16(19)13-17)9-12-24-10-4-11-25-15(2)22/h3,5-6,13H,1,4,7-12H2,2H3
InChIKeyLCCDKXGVTHUJSC-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.67
Rot. Bonds11

About 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate

3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate (PubChem CID 166976808) has the molecular formula C18H23BrFNO4 and a molecular weight of 416.29 g/mol. Its IUPAC name is 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate.

Molecular Properties

Compound Name3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate
PubChem CID166976808
Molecular FormulaC18H23BrFNO4
Molecular Weight416.29 g/mol
Exact Mass415.08
IUPAC Name3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate
SMILESC=C(CCF)C(=O)N(CCOCCCOC(C)=O)c1cccc(Br)c1
InChIInChI=1S/C18H23BrFNO4/c1-14(7-8-20)18(23)21(17-6-3-5-16(19)13-17)9-12-24-10-4-11-25-15(2)22/h3,5-6,13H,1,4,7-12H2,2H3
InChIKeyLCCDKXGVTHUJSC-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate?
The IUPAC name of 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate (CID 166976808) is 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate.
What is the SMILES notation for 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate?
The canonical SMILES for 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate is C=C(CCF)C(=O)N(CCOCCCOC(C)=O)c1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate?
The InChIKey is LCCDKXGVTHUJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO4/c1-14(7-8-20)18(23)21(17-6-3-5-16(19)13-17)9-12-24-10-4-11-25-15(2)22/h3,5-6,13H,1,4,7-12H2,2H3.
What are the key properties of 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate?
3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate has a molecular weight of 416.29 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate is sourced from PubChem (CID 166976808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).