[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C21H24FNO4 — CID 55399479

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N(C)Cc2ccccc2F)c1
InChIInChI=1S/C21H24FNO4/c1-16-7-5-9-18(13-16)26-12-6-11-21(25)27-15-20(24)23(2)14-17-8-3-4-10-19(17)22/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyQPUMCPDYVULDED-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.49
Rot. Bonds9

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 55399479) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID55399479
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N(C)Cc2ccccc2F)c1
InChIInChI=1S/C21H24FNO4/c1-16-7-5-9-18(13-16)26-12-6-11-21(25)27-15-20(24)23(2)14-17-8-3-4-10-19(17)22/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyQPUMCPDYVULDED-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate 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 [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 55399479) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)N(C)Cc2ccccc2F)c1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is QPUMCPDYVULDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-16-7-5-9-18(13-16)26-12-6-11-21(25)27-15-20(24)23(2)14-17-8-3-4-10-19(17)22/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 373.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 55399479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).