2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide

C52H58N2O5 — CID 158392907

About 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide

2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide (PubChem CID 158392907) has the molecular formula C52H58N2O5 and a molecular weight of 791.04 g/mol. Its IUPAC name is 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide
• PubChem CID: 158392907
• Molecular Formula: C52H58N2O5
• Molecular Weight: 791.04 g/mol
• Exact Mass: 790.43
• IUPAC Name: 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Cc1ccc(-c2ccc(NC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C52H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-46(55)38-40-22-24-41(25-23-40)42-26-32-45(33-27-42)53-50(56)39-49-51(43-28-34-47(57-2)35-29-43)52(54-59-49)44-30-36-48(58-3)37-31-44/h8-9,11-12,14-15,17-18,22-37H,4-7,10,13,16,19-21,38-39H2,1-3H3,(H,53,56)/b9-8-,12-11-,15-14-,18-17-
• InChIKey: MDOGJBARAKFUOU-GKFVBPDJSA-N
• XLogP: 13.13
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.04
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide?

The IUPAC name of 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide (CID 158392907) is 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide.

What is the SMILES notation for 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide?

The canonical SMILES for 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Cc1ccc(-c2ccc(NC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide?

The InChIKey is MDOGJBARAKFUOU-GKFVBPDJSA-N. The full InChI is InChI=1S/C52H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-46(55)38-40-22-24-41(25-23-40)42-26-32-45(33-27-42)53-50(56)39-49-51(43-28-34-47(57-2)35-29-43)52(54-59-49)44-30-36-48(58-3)37-31-44/h8-9,11-12,14-15,17-18,22-37H,4-7,10,13,16,19-21,38-39H2,1-3H3,(H,53,56)/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide?

2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide has a molecular weight of 791.04 g/mol, XLogP of 13.13, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 158392907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).