5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione

C40H39N3O6 — CID 139722476

About 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione

5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 139722476) has the molecular formula C40H39N3O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione
• PubChem CID: 139722476
• Molecular Formula: C40H39N3O6
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.28
• IUPAC Name: 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione
• SMILES: O=C1OC(CCCCCCCc2ccc(OCc3coc(/C=C/c4ccccc4)n3)cc2)C(=O)N1Cc1coc(/C=C/c2ccccc2)n1
• InChI: InChI=1S/C40H39N3O6/c44-39-36(49-40(45)43(39)26-33-27-47-37(41-33)24-20-30-12-7-4-8-13-30)17-11-3-1-2-6-16-32-18-22-35(23-19-32)46-28-34-29-48-38(42-34)25-21-31-14-9-5-10-15-31/h4-5,7-10,12-15,18-25,27,29,36H,1-3,6,11,16-17,26,28H2/b24-20+,25-21+
• InChIKey: SKPGHSLSHOKGEJ-CTWPWMDCSA-N
• XLogP: 9.01
• TPSA: 107.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione?

The IUPAC name of 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione (CID 139722476) is 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione.

What is the SMILES notation for 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione?

The canonical SMILES for 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione is O=C1OC(CCCCCCCc2ccc(OCc3coc(/C=C/c4ccccc4)n3)cc2)C(=O)N1Cc1coc(/C=C/c2ccccc2)n1.

What is the InChIKey of 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione?

The InChIKey is SKPGHSLSHOKGEJ-CTWPWMDCSA-N. The full InChI is InChI=1S/C40H39N3O6/c44-39-36(49-40(45)43(39)26-33-27-47-37(41-33)24-20-30-12-7-4-8-13-30)17-11-3-1-2-6-16-32-18-22-35(23-19-32)46-28-34-29-48-38(42-34)25-21-31-14-9-5-10-15-31/h4-5,7-10,12-15,18-25,27,29,36H,1-3,6,11,16-17,26,28H2/b24-20+,25-21+.

What are the key properties of 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione?

5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 657.77 g/mol, XLogP of 9.01, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]heptyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 139722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).