[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C23H22N2O4 — CID 9107155

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C23H22N2O4/c1-2-16-28-20-11-8-18(9-12-20)10-13-23(27)29-17-22(26)25-15-14-21(24-25)19-6-4-3-5-7-19/h2-13H,1,14-17H2/b13-10+
InChIKeyMZKNANJXPNZYSL-JLHYYAGUSA-N
MW390.44 g/mol
LogP3.44
Rot. Bonds8

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 9107155) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID9107155
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C23H22N2O4/c1-2-16-28-20-11-8-18(9-12-20)10-13-23(27)29-17-22(26)25-15-14-21(24-25)19-6-4-3-5-7-19/h2-13H,1,14-17H2/b13-10+
InChIKeyMZKNANJXPNZYSL-JLHYYAGUSA-N
XLogP3.44
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139605
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 18208260
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 12636996
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613457
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250
2-(2-benzylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26001928

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 9107155) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is MZKNANJXPNZYSL-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-16-28-20-11-8-18(9-12-20)10-13-23(27)29-17-22(26)25-15-14-21(24-25)19-6-4-3-5-7-19/h2-13H,1,14-17H2/b13-10+.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9107155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).