diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate

C16H21NO4 — CID 88785858

IUPACdiethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)11-14(16(19)21-6-2)12-7-9-13(10-8-12)17(3)4/h7-11H,5-6H2,1-4H3/b14-11-
InChIKeyUOYPAWBZPBSJMB-KAMYIIQDSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds6

About diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate

diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate (PubChem CID 88785858) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate
PubChem CID88785858
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namediethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)11-14(16(19)21-6-2)12-7-9-13(10-8-12)17(3)4/h7-11H,5-6H2,1-4H3/b14-11-
InChIKeyUOYPAWBZPBSJMB-KAMYIIQDSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate (CID 88785858) is diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)c1ccc(N(C)C)cc1.
What is the InChIKey of diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate?
The InChIKey is UOYPAWBZPBSJMB-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-15(18)11-14(16(19)21-6-2)12-7-9-13(10-8-12)17(3)4/h7-11H,5-6H2,1-4H3/b14-11-.
What are the key properties of diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate?
diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate has a molecular weight of 291.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate is sourced from PubChem (CID 88785858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).