4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide

C44H49N3O8 — CID 3422643

About 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide

4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (PubChem CID 3422643) has the molecular formula C44H49N3O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• PubChem CID: 3422643
• Molecular Formula: C44H49N3O8
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.35
• IUPAC Name: 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C44H49N3O8/c1-4-22-53-44-40(47(2)43(51)31-16-14-29(27-45)15-17-31)26-38(46-52-3)36-24-32(11-5-7-20-48)35(13-6-8-21-49)41(42(36)44)37-25-34(18-19-39(37)55-44)54-33-12-9-10-30(23-33)28-50/h4,9-10,12,14-19,23-25,28,32,35,40-42,48-49H,1,5-8,11,13,20-22,26H2,2-3H3
• InChIKey: PVUVOJJUQKOWPW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 150.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide?

The IUPAC name of 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (CID 3422643) is 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

What is the SMILES notation for 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide?

The canonical SMILES for 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide?

The InChIKey is PVUVOJJUQKOWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O8/c1-4-22-53-44-40(47(2)43(51)31-16-14-29(27-45)15-17-31)26-38(46-52-3)36-24-32(11-5-7-20-48)35(13-6-8-21-49)41(42(36)44)37-25-34(18-19-39(37)55-44)54-33-12-9-10-30(23-33)28-50/h4,9-10,12,14-19,23-25,28,32,35,40-42,48-49H,1,5-8,11,13,20-22,26H2,2-3H3.

What are the key properties of 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide?

4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide has a molecular weight of 747.89 g/mol, XLogP of 7.20, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is sourced from PubChem (CID 3422643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).