(Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide

C30H33N3O6 — CID 44523519

About (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide

(Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide (PubChem CID 44523519) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide
• PubChem CID: 44523519
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C26H29N3O2.C4H4O4/c1-29(2)18-4-5-23-19-20(6-12-25(23)31-3)7-13-26(30)28-24-10-8-21(9-11-24)22-14-16-27-17-15-22;5-3(6)1-2-4(7)8/h6-17,19H,4-5,18H2,1-3H3,(H,28,30);1-2H,(H,5,6)(H,7,8)/b13-7+;2-1-
• InChIKey: LVFHLSJGMIVEOH-SNRZJCPWSA-N
• XLogP: 4.62
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide?

The IUPAC name of (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide (CID 44523519) is (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide?

The InChIKey is LVFHLSJGMIVEOH-SNRZJCPWSA-N. The full InChI is InChI=1S/C26H29N3O2.C4H4O4/c1-29(2)18-4-5-23-19-20(6-12-25(23)31-3)7-13-26(30)28-24-10-8-21(9-11-24)22-14-16-27-17-15-22;5-3(6)1-2-4(7)8/h6-17,19H,4-5,18H2,1-3H3,(H,28,30);1-2H,(H,5,6)(H,7,8)/b13-7+;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide?

(Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide has a molecular weight of 531.61 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 44523519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).