N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide

C60H80N2O7 — CID 5008934

About N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide

N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide (PubChem CID 5008934) has the molecular formula C60H80N2O7 and a molecular weight of 941.31 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide
• PubChem CID: 5008934
• Molecular Formula: C60H80N2O7
• Molecular Weight: 941.31 g/mol
• Exact Mass: 940.60
• IUPAC Name: N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C60H80N2O7/c1-6-9-10-11-12-13-14-15-16-30-57(65)62(42-47-27-23-26-45-24-17-18-28-50(45)47)56-41-54(61-67-8-3)52-39-46(25-19-21-35-63)51(29-20-22-36-64)58-53-40-49(68-48-32-31-43(4)44(5)38-48)33-34-55(53)69-60(56,59(52)58)66-37-7-2/h7,17-18,23-24,26-28,31-34,38-40,46,51,56,58-59,63-64H,2,6,8-16,19-22,25,29-30,35-37,41-42H2,1,3-5H3
• InChIKey: UTOJTPCYDXJVFE-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.31
LogP ≤ 5	13.85
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-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The IUPAC name of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide (CID 5008934) is N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide.

What is the SMILES notation for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The canonical SMILES for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The InChIKey is UTOJTPCYDXJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80N2O7/c1-6-9-10-11-12-13-14-15-16-30-57(65)62(42-47-27-23-26-45-24-17-18-28-50(45)47)56-41-54(61-67-8-3)52-39-46(25-19-21-35-63)51(29-20-22-36-64)58-53-40-49(68-48-32-31-43(4)44(5)38-48)33-34-55(53)69-60(56,59(52)58)66-37-7-2/h7,17-18,23-24,26-28,31-34,38-40,46,51,56,58-59,63-64H,2,6,8-16,19-22,25,29-30,35-37,41-42H2,1,3-5H3.

What are the key properties of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide has a molecular weight of 941.31 g/mol, XLogP of 13.85, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide is sourced from PubChem (CID 5008934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).