N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide

C58H62FN3O7 — CID 3514117

About N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 3514117) has the molecular formula C58H62FN3O7 and a molecular weight of 932.15 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 3514117
• Molecular Formula: C58H62FN3O7
• Molecular Weight: 932.15 g/mol
• Exact Mass: 931.46
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C58H62FN3O7/c1-5-33-66-58-53(62(38-40-19-25-45(59)26-20-40)56(65)43-21-17-39(37-60)18-22-43)36-51(61-69-57(2,3)4)49-34-44(15-9-11-31-63)48(16-10-12-32-64)54(55(49)58)50-35-47(29-30-52(50)68-58)67-46-27-23-42(24-28-46)41-13-7-6-8-14-41/h5-8,13-14,17-30,34-35,44,48,53-55,63-64H,1,9-12,15-16,31-33,36,38H2,2-4H3
• InChIKey: AGGHGDJGMKGOET-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.15
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (CID 3514117) is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The InChIKey is AGGHGDJGMKGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62FN3O7/c1-5-33-66-58-53(62(38-40-19-25-45(59)26-20-40)56(65)43-21-17-39(37-60)18-22-43)36-51(61-69-57(2,3)4)49-34-44(15-9-11-31-63)48(16-10-12-32-64)54(55(49)58)50-35-47(29-30-52(50)68-58)67-46-27-23-42(24-28-46)41-13-7-6-8-14-41/h5-8,13-14,17-30,34-35,44,48,53-55,63-64H,1,9-12,15-16,31-33,36,38H2,2-4H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 932.15 g/mol, XLogP of 11.93, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 3514117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).