bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate

C52H46N2O10S2 — CID 88618409

About bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate

bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate (PubChem CID 88618409) has the molecular formula C52H46N2O10S2 and a molecular weight of 923.08 g/mol. Its IUPAC name is bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
• PubChem CID: 88618409
• Molecular Formula: C52H46N2O10S2
• Molecular Weight: 923.08 g/mol
• Exact Mass: 922.26
• IUPAC Name: bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
• SMILES: O=C(/C=C\C(=O)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
• InChI: InChI=1S/C52H46N2O10S2/c55-45-29-47(35-9-3-1-4-10-35)63-49-27-37(15-17-43(45)49)59-33-39(31-53-23-21-41-13-7-25-65-41)61-51(57)19-20-52(58)62-40(32-54-24-22-42-14-8-26-66-42)34-60-38-16-18-44-46(56)30-48(64-50(44)28-38)36-11-5-2-6-12-36/h1-20,25-30,39-40,53-54H,21-24,31-34H2/b20-19-
• InChIKey: KZNKWUAQXUHKFV-VXPUYCOJSA-N
• XLogP: 8.86
• TPSA: 155.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.08
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?

The IUPAC name of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate (CID 88618409) is bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate.

What is the SMILES notation for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?

The canonical SMILES for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1.

What is the InChIKey of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?

The InChIKey is KZNKWUAQXUHKFV-VXPUYCOJSA-N. The full InChI is InChI=1S/C52H46N2O10S2/c55-45-29-47(35-9-3-1-4-10-35)63-49-27-37(15-17-43(45)49)59-33-39(31-53-23-21-41-13-7-25-65-41)61-51(57)19-20-52(58)62-40(32-54-24-22-42-14-8-26-66-42)34-60-38-16-18-44-46(56)30-48(64-50(44)28-38)36-11-5-2-6-12-36/h1-20,25-30,39-40,53-54H,21-24,31-34H2/b20-19-.

What are the key properties of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?

bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate has a molecular weight of 923.08 g/mol, XLogP of 8.86, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 88618409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).