(E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide

C33H34N2O7 — CID 44523548

About (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide

(E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide (PubChem CID 44523548) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide
• PubChem CID: 44523548
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide
• SMILES: CCN(CC)CCOc1ccc(NC(=O)c2oc3ccccc3c2C=Cc2ccccc2)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C29H30N2O3.C4H4O4/c1-3-31(4-2)20-21-33-24-17-15-23(16-18-24)30-29(32)28-26(19-14-22-10-6-5-7-11-22)25-12-8-9-13-27(25)34-28;5-3(6)1-2-4(7)8/h5-19H,3-4,20-21H2,1-2H3,(H,30,32);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: NHYQOMQEVADDND-WLHGVMLRSA-N
• XLogP: 6.29
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	6.29
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 (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide?

The IUPAC name of (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide (CID 44523548) is (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide is CCN(CC)CCOc1ccc(NC(=O)c2oc3ccccc3c2C=Cc2ccccc2)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide?

The InChIKey is NHYQOMQEVADDND-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H30N2O3.C4H4O4/c1-3-31(4-2)20-21-33-24-17-15-23(16-18-24)30-29(32)28-26(19-14-22-10-6-5-7-11-22)25-12-8-9-13-27(25)34-28;5-3(6)1-2-4(7)8/h5-19H,3-4,20-21H2,1-2H3,(H,30,32);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide?

(E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 44523548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).