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

C36H34N2O10 — CID 6446754

IUPAC(E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
SMILESCOc1ccc(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
InChIInChI=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)/b2*6-3-;2-1+
InChIKeyXGRJEEWHDQOFAZ-NWDFUMCASA-N
MW654.67 g/mol
LogP5.70
Rot. Bonds12

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

(E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) (PubChem CID 6446754) has the molecular formula C36H34N2O10 and a molecular weight of 654.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
PubChem CID6446754
Molecular FormulaC36H34N2O10
Molecular Weight654.67 g/mol
Exact Mass654.22
IUPAC Name(E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
SMILESCOc1ccc(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
InChIInChI=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)/b2*6-3-;2-1+
InChIKeyXGRJEEWHDQOFAZ-NWDFUMCASA-N
XLogP5.70
TPSA171.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?
The IUPAC name of (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) (CID 6446754) is (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one).
What is the SMILES notation for (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?
The canonical SMILES for (E)-but-2-enedioic acid;bis((Z)-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 (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?
The InChIKey is XGRJEEWHDQOFAZ-NWDFUMCASA-N. 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)/b2*6-3-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)?
(E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) has a molecular weight of 654.67 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis((Z)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one) is sourced from PubChem (CID 6446754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).