N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide

C46H60N2O9 — CID 3558926

About N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide (PubChem CID 3558926) has the molecular formula C46H60N2O9 and a molecular weight of 784.99 g/mol. Its IUPAC name is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide
• PubChem CID: 3558926
• Molecular Formula: C46H60N2O9
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.43
• IUPAC Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)C1CC1)C32
• InChI: InChI=1S/C46H60N2O9/c1-3-21-48(45(52)32-17-18-32)41-29-39(47-57-42-16-7-10-25-53-42)37-27-33(13-5-8-22-49)36(15-6-9-23-50)43-38-28-35(55-34-14-11-12-31(26-34)30-51)19-20-40(38)56-46(41,44(37)43)54-24-4-2/h4,11-12,14,19-20,26-28,30,32-33,36,41-44,49-50H,2-3,5-10,13,15-18,21-25,29H2,1H3
• InChIKey: STFPOVYZSZPCCB-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The IUPAC name of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide (CID 3558926) is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide.

What is the SMILES notation for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The canonical SMILES for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)C1CC1)C32.

What is the InChIKey of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The InChIKey is STFPOVYZSZPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O9/c1-3-21-48(45(52)32-17-18-32)41-29-39(47-57-42-16-7-10-25-53-42)37-27-33(13-5-8-22-49)36(15-6-9-23-50)43-38-28-35(55-34-14-11-12-31(26-34)30-51)19-20-40(38)56-46(41,44(37)43)54-24-4-2/h4,11-12,14,19-20,26-28,30,32-33,36,41-44,49-50H,2-3,5-10,13,15-18,21-25,29H2,1H3.

What are the key properties of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide has a molecular weight of 784.99 g/mol, XLogP of 8.10, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide is sourced from PubChem (CID 3558926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).