diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate

C20H26N2O5 — CID 164674368

IUPACdiethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=N/NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26N2O5/c1-4-13-20(18(24)26-5-2,19(25)27-6-3)14-10-15-21-22-17(23)16-11-8-7-9-12-16/h4,7-9,11-12,15H,1,5-6,10,13-14H2,2-3H3,(H,22,23)/b21-15+
InChIKeyAECXXOHSHKXKIZ-RCCKNPSSSA-N
MW374.44 g/mol
LogP2.87
Rot. Bonds11

About diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate

diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate (PubChem CID 164674368) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate
PubChem CID164674368
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namediethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=N/NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26N2O5/c1-4-13-20(18(24)26-5-2,19(25)27-6-3)14-10-15-21-22-17(23)16-11-8-7-9-12-16/h4,7-9,11-12,15H,1,5-6,10,13-14H2,2-3H3,(H,22,23)/b21-15+
InChIKeyAECXXOHSHKXKIZ-RCCKNPSSSA-N
XLogP2.87
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
(E)-Ethyl 2-(2-(4-fluorobenzoyl)hydrazono)acetate
CID 46174207
(E)-Ethyl 2-(2-benzoylhydrazono)acetate
CID 11020401
ethyl (2Z)-2-(benzoylhydrazinylidene)acetate
CID 100997980
1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate
CID 11994067
propan-2-yl (2E)-2-(benzoylhydrazinylidene)acetate
CID 12164641
(E)-Ethyl 2-(2-(4-methylbenzoyl)hydrazono)acetate
CID 46174216
Ethyl-2,3-bis(benzoylhydrazono)propanoate
CID 129770658
ethyl (2E)-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 177629513
Ethyl 2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 3115392
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507646
Propanedioic acid, (benzoylhydrazono)-, dimethyl ester
CID 570080

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate (CID 164674368) is diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate is C=CCC(CC/C=N/NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate?
The InChIKey is AECXXOHSHKXKIZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-13-20(18(24)26-5-2,19(25)27-6-3)14-10-15-21-22-17(23)16-11-8-7-9-12-16/h4,7-9,11-12,15H,1,5-6,10,13-14H2,2-3H3,(H,22,23)/b21-15+.
What are the key properties of diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate has a molecular weight of 374.44 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 164674368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).