N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide

C64H78N2O8 — CID 3883123

About N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide

N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide (PubChem CID 3883123) has the molecular formula C64H78N2O8 and a molecular weight of 1003.33 g/mol. Its IUPAC name is N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide.

Molecular Properties

• Compound Name: N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide
• PubChem CID: 3883123
• Molecular Formula: C64H78N2O8
• Molecular Weight: 1003.33 g/mol
• Exact Mass: 1002.58
• IUPAC Name: N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C64H78N2O8/c1-3-5-6-7-8-9-10-11-15-34-61(70)66(44-51-30-23-29-49-27-16-17-32-54(49)51)60-43-58(65-72-46-47-24-13-12-14-25-47)56-41-50(28-18-20-37-67)55(33-19-21-38-68)62-57-42-53(73-52-31-22-26-48(40-52)45-69)35-36-59(57)74-64(60,63(56)62)71-39-4-2/h4,12-14,16-17,22-27,29-32,35-36,40-42,45,50,55,60,62-63,67-68H,2-3,5-11,15,18-21,28,33-34,37-39,43-44,46H2,1H3
• InChIKey: JOAMZIVERCAYSC-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.33
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide?

The IUPAC name of N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide (CID 3883123) is N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide.

What is the SMILES notation for N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide?

The canonical SMILES for N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide?

The InChIKey is JOAMZIVERCAYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78N2O8/c1-3-5-6-7-8-9-10-11-15-34-61(70)66(44-51-30-23-29-49-27-16-17-32-54(49)51)60-43-58(65-72-46-47-24-13-12-14-25-47)56-41-50(28-18-20-37-67)55(33-19-21-38-68)62-57-42-53(73-52-31-22-26-48(40-52)45-69)35-36-59(57)74-64(60,63(56)62)71-39-4-2/h4,12-14,16-17,22-27,29-32,35-36,40-42,45,50,55,60,62-63,67-68H,2-3,5-11,15,18-21,28,33-34,37-39,43-44,46H2,1H3.

What are the key properties of N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide?

N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide has a molecular weight of 1003.33 g/mol, XLogP of 14.23, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)dodecanamide is sourced from PubChem (CID 3883123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).