(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

C31H25NO5 — CID 3696891

About (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 3696891) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

• Compound Name: (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
• PubChem CID: 3696891
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
• SMILES: O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
• InChI: InChI=1S/C31H25NO5/c33-29-27-23-14-15-24(26-16-25(23)26)28(27)30(34)32(29)20-8-6-19(7-9-20)31(35)37-22-12-10-21(11-13-22)36-17-18-4-2-1-3-5-18/h1-15,23-28H,16-17H2
• InChIKey: YLVSCTKXHHFUEK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?

The IUPAC name of (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 3696891) is (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

What is the SMILES notation for (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?

The canonical SMILES for (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1.

What is the InChIKey of (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?

The InChIKey is YLVSCTKXHHFUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c33-29-27-23-14-15-24(26-16-25(23)26)28(27)30(34)32(29)20-8-6-19(7-9-20)31(35)37-22-12-10-21(11-13-22)36-17-18-4-2-1-3-5-18/h1-15,23-28H,16-17H2.

What are the key properties of (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?

(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 491.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 3696891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).