dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate

C21H23N3O11 — CID 59720284

About dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate

dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate (PubChem CID 59720284) has the molecular formula C21H23N3O11 and a molecular weight of 493.43 g/mol. Its IUPAC name is dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
• PubChem CID: 59720284
• Molecular Formula: C21H23N3O11
• Molecular Weight: 493.43 g/mol
• Exact Mass: 493.13
• IUPAC Name: dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
• SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC(CC(=O)OC)C(=O)OC)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H23N3O11/c1-5-23(6-2)19(27)13(11-22)7-12-8-14(24(30)31)18(26)15(9-12)34-21(29)35-16(20(28)33-4)10-17(25)32-3/h7-9,16,26H,5-6,10H2,1-4H3/b13-7+
• InChIKey: OFLMTIBDERLLET-NTUHNPAUSA-N
• XLogP: 1.70
• TPSA: 195.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate?

The IUPAC name of dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate (CID 59720284) is dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate.

What is the SMILES notation for dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate?

The canonical SMILES for dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC(CC(=O)OC)C(=O)OC)c(O)c([N+](=O)[O-])c1.

What is the InChIKey of dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate?

The InChIKey is OFLMTIBDERLLET-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H23N3O11/c1-5-23(6-2)19(27)13(11-22)7-12-8-14(24(30)31)18(26)15(9-12)34-21(29)35-16(20(28)33-4)10-17(25)32-3/h7-9,16,26H,5-6,10H2,1-4H3/b13-7+.

What are the key properties of dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate?

dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate has a molecular weight of 493.43 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate is sourced from PubChem (CID 59720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).