[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C19H18FNO3 — CID 2364427

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-21(13-16-5-3-2-4-6-16)18(22)14-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12H,13-14H2,1H3/b12-9+
InChIKeyULFYGVVWOQCQOS-FMIVXFBMSA-N
MW327.36 g/mol
LogP3.04
Rot. Bonds6

About [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2364427) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2364427
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-21(13-16-5-3-2-4-6-16)18(22)14-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12H,13-14H2,1H3/b12-9+
InChIKeyULFYGVVWOQCQOS-FMIVXFBMSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2364427) is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is ULFYGVVWOQCQOS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-21(13-16-5-3-2-4-6-16)18(22)14-24-19(23)12-9-15-7-10-17(20)11-8-15/h2-12H,13-14H2,1H3/b12-9+.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2364427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).