N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide

C53H62N2O7 — CID 4645648

About N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide (PubChem CID 4645648) has the molecular formula C53H62N2O7 and a molecular weight of 839.09 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide
• PubChem CID: 4645648
• Molecular Formula: C53H62N2O7
• Molecular Weight: 839.09 g/mol
• Exact Mass: 838.46
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)C1CC1)C32
• InChI: InChI=1S/C53H62N2O7/c1-3-29-55(52(58)40-21-22-40)49-35-47(54-60-36-37-15-7-5-8-16-37)45-33-41(19-11-13-30-56)44(20-12-14-31-57)50-46-34-43(27-28-48(46)62-53(49,51(45)50)59-32-4-2)61-42-25-23-39(24-26-42)38-17-9-6-10-18-38/h4-10,15-18,23-28,33-34,40-41,44,49-51,56-57H,2-3,11-14,19-22,29-32,35-36H2,1H3
• InChIKey: SQUVDWNWGNKHIJ-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.09
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide (CID 4645648) is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)C1CC1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide?

The InChIKey is SQUVDWNWGNKHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N2O7/c1-3-29-55(52(58)40-21-22-40)49-35-47(54-60-36-37-15-7-5-8-16-37)45-33-41(19-11-13-30-56)44(20-12-14-31-57)50-46-34-43(27-28-48(46)62-53(49,51(45)50)59-32-4-2)61-42-25-23-39(24-26-42)38-17-9-6-10-18-38/h4-10,15-18,23-28,33-34,40-41,44,49-51,56-57H,2-3,11-14,19-22,29-32,35-36H2,1H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide has a molecular weight of 839.09 g/mol, XLogP of 10.63, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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]-N-propylcyclopropanecarboxamide is sourced from PubChem (CID 4645648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).