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

C50H73FN2O7 — CID 4684186

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

N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (PubChem CID 4684186) has the molecular formula C50H73FN2O7 and a molecular weight of 833.14 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• PubChem CID: 4684186
• Molecular Formula: C50H73FN2O7
• Molecular Weight: 833.14 g/mol
• Exact Mass: 832.54
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C50H73FN2O7/c1-6-8-9-10-11-12-13-14-15-22-46(57)53(35-36-23-25-38(51)26-24-36)45-34-43(52-60-49(3,4)5)41-32-37(20-16-18-29-54)40(21-17-19-30-55)47-42-33-39(56)27-28-44(42)59-50(45,48(41)47)58-31-7-2/h7,23-28,32-33,37,40,45,47-48,54-56H,2,6,8-22,29-31,34-35H2,1,3-5H3
• InChIKey: QEFXYDCKUNDAPP-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.14
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (CID 4684186) is N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32.

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

The InChIKey is QEFXYDCKUNDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73FN2O7/c1-6-8-9-10-11-12-13-14-15-22-46(57)53(35-36-23-25-38(51)26-24-36)45-34-43(52-60-49(3,4)5)41-32-37(20-16-18-29-54)40(21-17-19-30-55)47-42-33-39(56)27-28-44(42)59-50(45,48(41)47)58-31-7-2/h7,23-28,32-33,37,40,45,47-48,54-56H,2,6,8-22,29-31,34-35H2,1,3-5H3.

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

N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide has a molecular weight of 833.14 g/mol, XLogP of 10.91, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is sourced from PubChem (CID 4684186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).