N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

C51H60FN3O10 — CID 3943401

About N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3943401) has the molecular formula C51H60FN3O10 and a molecular weight of 894.05 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3943401
• Molecular Formula: C51H60FN3O10
• Molecular Weight: 894.05 g/mol
• Exact Mass: 893.43
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(Cc4ccc(F)cc4)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C51H60FN3O10/c1-3-28-61-40-23-24-45-43(32-40)49-41(12-6-9-27-57)37(11-5-8-26-56)31-42-44(53-65-48-13-7-10-30-62-48)33-46(51(64-45,50(42)49)63-29-4-2)54(34-36-14-19-38(52)20-15-36)47(58)25-18-35-16-21-39(22-17-35)55(59)60/h3-4,14-25,31-32,37,41,46,48-50,56-57H,1-2,5-13,26-30,33-34H2
• InChIKey: DUTIUQCUFVQGOF-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.05
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 3943401) is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(Cc4ccc(F)cc4)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)C(OCC=C)(O2)C31.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is DUTIUQCUFVQGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60FN3O10/c1-3-28-61-40-23-24-45-43(32-40)49-41(12-6-9-27-57)37(11-5-8-26-56)31-42-44(53-65-48-13-7-10-30-62-48)33-46(51(64-45,50(42)49)63-29-4-2)54(34-36-14-19-38(52)20-15-36)47(58)25-18-35-16-21-39(22-17-35)55(59)60/h3-4,14-25,31-32,37,41,46,48-50,56-57H,1-2,5-13,26-30,33-34H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 894.05 g/mol, XLogP of 9.20, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3943401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).