ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate

C20H22N2O3 — CID 5235371

IUPACethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-3-25-18(23)14-15(2)21-22-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,24)
InChIKeyWCJCAOMRKZPHRB-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate

ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate (PubChem CID 5235371) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
PubChem CID5235371
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-3-25-18(23)14-15(2)21-22-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,24)
InChIKeyWCJCAOMRKZPHRB-UHFFFAOYSA-N
XLogP3.26
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate (CID 5235371) is ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate is CCOC(=O)CC(C)=NNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate?
The InChIKey is WCJCAOMRKZPHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-25-18(23)14-15(2)21-22-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate?
ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate has a molecular weight of 338.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate is sourced from PubChem (CID 5235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).