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

C54H56FN3O7 — CID 3905269

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

4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 3905269) has the molecular formula C54H56FN3O7 and a molecular weight of 878.05 g/mol. Its IUPAC name is 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 3905269
• Molecular Formula: C54H56FN3O7
• Molecular Weight: 878.05 g/mol
• Exact Mass: 877.41
• IUPAC Name: 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C54H56FN3O7/c1-3-29-62-54-50(58(35-37-17-22-42(55)23-18-37)53(61)39-19-15-36(34-56)16-20-39)33-48(57-63-4-2)46-31-41(13-7-9-27-59)45(14-8-10-28-60)51(52(46)54)47-32-44(25-26-49(47)65-54)64-43-24-21-38-11-5-6-12-40(38)30-43/h3,5-6,11-12,15-26,30-32,41,45,50-52,59-60H,1,4,7-10,13-14,27-29,33,35H2,2H3
• InChIKey: IXJFAEDSAOWQEA-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.05
LogP ≤ 5	10.64
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 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 3905269) is 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.

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

The canonical SMILES for 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32.

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

The InChIKey is IXJFAEDSAOWQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56FN3O7/c1-3-29-62-54-50(58(35-37-17-22-42(55)23-18-37)53(61)39-19-15-36(34-56)16-20-39)33-48(57-63-4-2)46-31-41(13-7-9-27-59)45(14-8-10-28-60)51(52(46)54)47-32-44(25-26-49(47)65-54)64-43-24-21-38-11-5-6-12-40(38)30-43/h3,5-6,11-12,15-26,30-32,41,45,50-52,59-60H,1,4,7-10,13-14,27-29,33,35H2,2H3.

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

4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 878.05 g/mol, XLogP of 10.64, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 3905269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).