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

C54H62N2O9 — CID 4201733

About N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 4201733) has the molecular formula C54H62N2O9 and a molecular weight of 883.09 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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: 4201733
• Molecular Formula: C54H62N2O9
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.45
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32
• InChI: InChI=1S/C54H62N2O9/c1-4-26-62-54-50(56(53(59)39-18-19-39)32-38-17-22-48-49(28-38)61-34-60-48)31-46(55-63-33-37-12-6-5-7-13-37)44-29-40(14-8-10-24-57)43(15-9-11-25-58)51(52(44)54)45-30-42(21-23-47(45)65-54)64-41-20-16-35(2)36(3)27-41/h4-7,12-13,16-17,20-23,27-30,39-40,43,50-52,57-58H,1,8-11,14-15,18-19,24-26,31-34H2,2-3H3
• InChIKey: YVNJLLTXUFSLOJ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.09
LogP ≤ 5	10.10
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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide (CID 4201733) is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 YVNJLLTXUFSLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N2O9/c1-4-26-62-54-50(56(53(59)39-18-19-39)32-38-17-22-48-49(28-38)61-34-60-48)31-46(55-63-33-37-12-6-5-7-13-37)44-29-40(14-8-10-24-57)43(15-9-11-25-58)51(52(44)54)45-30-42(21-23-47(45)65-54)64-41-20-16-35(2)36(3)27-41/h4-7,12-13,16-17,20-23,27-30,39-40,43,50-52,57-58H,1,8-11,14-15,18-19,24-26,31-34H2,2-3H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 883.09 g/mol, XLogP of 10.10, 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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 4201733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).