diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate

C18H23NO4 — CID 2728256

IUPACdiethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
SMILESCCOC(=O)C(=CC=C(c1ccccc1)N(C)C)C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-5-22-17(20)15(18(21)23-6-2)12-13-16(19(3)4)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3
InChIKeyUWJIZZYERQHINP-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.64
Rot. Bonds7

About diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate

diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate (PubChem CID 2728256) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
PubChem CID2728256
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namediethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
SMILESCCOC(=O)C(=CC=C(c1ccccc1)N(C)C)C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-5-22-17(20)15(18(21)23-6-2)12-13-16(19(3)4)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3
InChIKeyUWJIZZYERQHINP-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate?
The IUPAC name of diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate (CID 2728256) is diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate.
What is the SMILES notation for diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate?
The canonical SMILES for diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate is CCOC(=O)C(=CC=C(c1ccccc1)N(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate?
The InChIKey is UWJIZZYERQHINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-22-17(20)15(18(21)23-6-2)12-13-16(19(3)4)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate?
diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate has a molecular weight of 317.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate is sourced from PubChem (CID 2728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).