[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H22FNO4 — CID 7485600

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C21H22FNO4/c1-3-26-18-11-8-16(9-12-18)14-23(2)20(24)15-27-21(25)13-10-17-6-4-5-7-19(17)22/h4-13H,3,14-15H2,1-2H3/b13-10+
InChIKeyMMDDKNWCUDXQJV-JLHYYAGUSA-N
MW371.41 g/mol
LogP3.44
Rot. Bonds8

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485600) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485600
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C21H22FNO4/c1-3-26-18-11-8-16(9-12-18)14-23(2)20(24)15-27-21(25)13-10-17-6-4-5-7-19(17)22/h4-13H,3,14-15H2,1-2H3/b13-10+
InChIKeyMMDDKNWCUDXQJV-JLHYYAGUSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289012
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 40613375
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355389
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
CID 55323398
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18205626
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 7486432
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080710
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884860

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485600) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CCOc1ccc(CN(C)C(=O)COC(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is MMDDKNWCUDXQJV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-3-26-18-11-8-16(9-12-18)14-23(2)20(24)15-27-21(25)13-10-17-6-4-5-7-19(17)22/h4-13H,3,14-15H2,1-2H3/b13-10+.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 371.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).