N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide

C53H60N2O9 — CID 3531702

About N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide (PubChem CID 3531702) has the molecular formula C53H60N2O9 and a molecular weight of 869.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide
• PubChem CID: 3531702
• Molecular Formula: C53H60N2O9
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.43
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32
• InChI: InChI=1S/C53H60N2O9/c1-3-28-61-53-49(55(52(58)38-17-18-38)33-35-16-24-47-48(29-35)60-34-59-47)32-45(54-62-4-2)43-30-39(14-8-10-26-56)42(15-9-11-27-57)50(51(43)53)44-31-41(23-25-46(44)64-53)63-40-21-19-37(20-22-40)36-12-6-5-7-13-36/h3,5-7,12-13,16,19-25,29-31,38-39,42,49-51,56-57H,1,4,8-11,14-15,17-18,26-28,32-34H2,2H3
• InChIKey: BIPGCAXWSLWADO-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide (CID 3531702) is N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide?

The InChIKey is BIPGCAXWSLWADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N2O9/c1-3-28-61-53-49(55(52(58)38-17-18-38)33-35-16-24-47-48(29-35)60-34-59-47)32-45(54-62-4-2)43-30-39(14-8-10-26-56)42(15-9-11-27-57)50(51(43)53)44-31-41(23-25-46(44)64-53)63-40-21-19-37(20-22-40)36-12-6-5-7-13-36/h3,5-7,12-13,16,19-25,29-31,38-39,42,49-51,56-57H,1,4,8-11,14-15,17-18,26-28,32-34H2,2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide has a molecular weight of 869.07 g/mol, XLogP of 9.97, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]cyclopropanecarboxamide is sourced from PubChem (CID 3531702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).