(Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)

C36H32N2O10-2 — CID 20840603

About (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)

(Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) (PubChem CID 20840603) has the molecular formula C36H32N2O10-2 and a molecular weight of 652.66 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one).

Molecular Properties

• Compound Name: (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
• PubChem CID: 20840603
• Molecular Formula: C36H32N2O10-2
• Molecular Weight: 652.66 g/mol
• Exact Mass: 652.21
• IUPAC Name: (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
• SMILES: COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1.COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1.O=C([O-])/C=C\C(=O)[O-]
• InChI: InChI=1S/2C16H15NO3.C4H4O4/c2*1-19-13-4-5-14(16(11-13)20-2)15(18)6-3-12-7-9-17-10-8-12;5-3(6)1-2-4(7)8/h2*3-11H,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b2*6-3+;2-1-
• InChIKey: XGRJEEWHDQOFAZ-AVLZPPQXSA-L
• XLogP: 3.03
• TPSA: 177.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?

The IUPAC name of (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) (CID 20840603) is (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one).

What is the SMILES notation for (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?

The canonical SMILES for (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) is COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1.COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1.O=C([O-])/C=C\C(=O)[O-].

What is the InChIKey of (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?

The InChIKey is XGRJEEWHDQOFAZ-AVLZPPQXSA-L. The full InChI is InChI=1S/2C16H15NO3.C4H4O4/c2*1-19-13-4-5-14(16(11-13)20-2)15(18)6-3-12-7-9-17-10-8-12;5-3(6)1-2-4(7)8/h2*3-11H,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b2*6-3+;2-1-.

What are the key properties of (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?

(Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) has a molecular weight of 652.66 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) is sourced from PubChem (CID 20840603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).