benzyl 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-propylcarbamate

C48H62N2O8 — CID 3973559

About benzyl 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-propylcarbamate

benzyl 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-propylcarbamate (PubChem CID 3973559) has the molecular formula C48H62N2O8 and a molecular weight of 795.03 g/mol. Its IUPAC name is benzyl 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-propylcarbamate.

Molecular Properties

• Compound Name: benzyl 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-propylcarbamate
• PubChem CID: 3973559
• Molecular Formula: C48H62N2O8
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.45
• IUPAC Name: benzyl 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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32
• InChI: InChI=1S/C48H62N2O8/c1-6-24-50(47(53)54-32-35-16-10-9-11-17-35)44-31-42(49-56-8-3)40-29-36(18-12-14-25-51)39(19-13-15-26-52)45-41-30-38(57-37-21-20-33(4)34(5)28-37)22-23-43(41)58-48(44,46(40)45)55-27-7-2/h7,9-11,16-17,20-23,28-30,36,39,44-46,51-52H,2,6,8,12-15,18-19,24-27,31-32H2,1,3-5H3
• InChIKey: PQRNENNWOABBGF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	9.80
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 benzyl 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-propylcarbamate?

The IUPAC name of benzyl 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-propylcarbamate (CID 3973559) is benzyl 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-propylcarbamate.

What is the SMILES notation for benzyl 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-propylcarbamate?

The canonical SMILES for benzyl 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-propylcarbamate is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32.

What is the InChIKey of benzyl 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-propylcarbamate?

The InChIKey is PQRNENNWOABBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O8/c1-6-24-50(47(53)54-32-35-16-10-9-11-17-35)44-31-42(49-56-8-3)40-29-36(18-12-14-25-51)39(19-13-15-26-52)45-41-30-38(57-37-21-20-33(4)34(5)28-37)22-23-43(41)58-48(44,46(40)45)55-27-7-2/h7,9-11,16-17,20-23,28-30,36,39,44-46,51-52H,2,6,8,12-15,18-19,24-27,31-32H2,1,3-5H3.

What are the key properties of benzyl 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-propylcarbamate?

benzyl 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-propylcarbamate has a molecular weight of 795.03 g/mol, XLogP of 9.80, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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-propylcarbamate is sourced from PubChem (CID 3973559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).