1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate

C31H15F2NO7 — CID 21130941

About 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate

1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate (PubChem CID 21130941) has the molecular formula C31H15F2NO7 and a molecular weight of 551.46 g/mol. Its IUPAC name is 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate
• PubChem CID: 21130941
• Molecular Formula: C31H15F2NO7
• Molecular Weight: 551.46 g/mol
• Exact Mass: 551.08
• IUPAC Name: 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate
• SMILES: C=C=C=C=C=C=C(OC(=O)C1CO1)c1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C31H15F2NO7/c1-2-3-4-5-6-24(40-31(37)26-18-38-26)19-7-9-20(10-8-19)29(35)39-23-14-11-21(12-15-23)30(36)41-25-16-13-22(17-34)27(32)28(25)33/h7-16,26H,1,18H2
• InChIKey: QKNAGYQFOYYNAB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 115.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate?

The IUPAC name of 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate (CID 21130941) is 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate.

What is the SMILES notation for 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate?

The canonical SMILES for 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate is C=C=C=C=C=C=C(OC(=O)C1CO1)c1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1.

What is the InChIKey of 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate?

The InChIKey is QKNAGYQFOYYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15F2NO7/c1-2-3-4-5-6-24(40-31(37)26-18-38-26)19-7-9-20(10-8-19)29(35)39-23-14-11-21(12-15-23)30(36)41-25-16-13-22(17-34)27(32)28(25)33/h7-16,26H,1,18H2.

What are the key properties of 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate?

1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate has a molecular weight of 551.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate is sourced from PubChem (CID 21130941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).