[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C20H20FNO3 — CID 9333809

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1CCNC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-15-4-2-3-5-17(15)12-13-22-19(23)14-25-20(24)11-8-16-6-9-18(21)10-7-16/h2-11H,12-14H2,1H3,(H,22,23)/b11-8+
InChIKeyBDVLLTZVUKTFEQ-DHZHZOJOSA-N
MW341.38 g/mol
LogP3.05
Rot. Bonds7

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 9333809) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID9333809
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccccc1CCNC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-15-4-2-3-5-17(15)12-13-22-19(23)14-25-20(24)11-8-16-6-9-18(21)10-7-16/h2-11H,12-14H2,1H3,(H,22,23)/b11-8+
InChIKeyBDVLLTZVUKTFEQ-DHZHZOJOSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9011066
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289086
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333956
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338
2-[4-(4-fluorobenzoyl)phenoxy]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9289810
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(2-methylphenyl)ethyl]prop-2-enamide
CID 9488854
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333376
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 9333809) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1ccccc1CCNC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is BDVLLTZVUKTFEQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-15-4-2-3-5-17(15)12-13-22-19(23)14-25-20(24)11-8-16-6-9-18(21)10-7-16/h2-11H,12-14H2,1H3,(H,22,23)/b11-8+.
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 341.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9333809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).