pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

C40H46BrNO4 — CID 3119429

About pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (PubChem CID 3119429) has the molecular formula C40H46BrNO4 and a molecular weight of 684.71 g/mol. Its IUPAC name is pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

Molecular Properties

• Compound Name: pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
• PubChem CID: 3119429
• Molecular Formula: C40H46BrNO4
• Molecular Weight: 684.71 g/mol
• Exact Mass: 683.26
• IUPAC Name: pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
• SMILES: CCCCCCCCCCCCCCCOC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1
• InChI: InChI=1S/C40H46BrNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-27-46-39(45)28-23-25-29(26-24-28)42-37(43)35-34-30-19-14-16-21-32(30)40(41,36(35)38(42)44)33-22-17-15-20-31(33)34/h14-17,19-26,34-36H,2-13,18,27H2,1H3
• InChIKey: CDBNROCLKRYWQE-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The IUPAC name of pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (CID 3119429) is pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

What is the SMILES notation for pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The canonical SMILES for pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is CCCCCCCCCCCCCCCOC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1.

What is the InChIKey of pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

The InChIKey is CDBNROCLKRYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BrNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-27-46-39(45)28-23-25-29(26-24-28)42-37(43)35-34-30-19-14-16-21-32(30)40(41,36(35)38(42)44)33-22-17-15-20-31(33)34/h14-17,19-26,34-36H,2-13,18,27H2,1H3.

What are the key properties of pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?

pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate has a molecular weight of 684.71 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecyl 4-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is sourced from PubChem (CID 3119429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).