[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C23H21N3O4 — CID 8566630

IUPAC[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H21N3O4/c1-14-17(15(2)26(3)25-14)9-11-23(28)29-13-22(27)24-16-8-10-21-19(12-16)18-6-4-5-7-20(18)30-21/h4-12H,13H2,1-3H3,(H,24,27)/b11-9+
InChIKeyOHAHMNWOFOEEQR-PKNBQFBNSA-N
MW403.44 g/mol
LogP4.13
Rot. Bonds5

About [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 8566630) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID8566630
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H21N3O4/c1-14-17(15(2)26(3)25-14)9-11-23(28)29-13-22(27)24-16-8-10-21-19(12-16)18-6-4-5-7-20(18)30-21/h4-12H,13H2,1-3H3,(H,24,27)/b11-9+
InChIKeyOHAHMNWOFOEEQR-PKNBQFBNSA-N
XLogP4.13
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567637
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
[2-oxo-2-[(2-propylpyrazol-3-yl)amino]ethyl] (Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 98528003
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792632
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521511

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 8566630) is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc2oc3ccccc3c2c1.
What is the InChIKey of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is OHAHMNWOFOEEQR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-17(15(2)26(3)25-14)9-11-23(28)29-13-22(27)24-16-8-10-21-19(12-16)18-6-4-5-7-20(18)30-21/h4-12H,13H2,1-3H3,(H,24,27)/b11-9+.
What are the key properties of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 403.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8566630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).