[3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C36H37NO10 — CID 22976457

About [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 22976457) has the molecular formula C36H37NO10 and a molecular weight of 643.69 g/mol. Its IUPAC name is [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 22976457
• Molecular Formula: C36H37NO10
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.24
• IUPAC Name: [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(C)=O)cc1
• InChI: InChI=1S/C36H37NO10/c1-4-33(39)45-22-8-6-20-43-28-14-10-26(11-15-28)35(41)37-32-19-18-30(24-31(32)25(3)38)47-36(42)27-12-16-29(17-13-27)44-21-7-9-23-46-34(40)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3,(H,37,41)
• InChIKey: PFXNGMCXIYGXJT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 22976457) is [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(C)=O)cc1.

What is the InChIKey of [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is PFXNGMCXIYGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO10/c1-4-33(39)45-22-8-6-20-43-28-14-10-26(11-15-28)35(41)37-32-19-18-30(24-31(32)25(3)38)47-36(42)27-12-16-29(17-13-27)44-21-7-9-23-46-34(40)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3,(H,37,41).

What are the key properties of [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 643.69 g/mol, XLogP of 6.14, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 22976457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).