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

C61H76FN3O11 — CID 3468068

About N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 3468068) has the molecular formula C61H76FN3O11 and a molecular weight of 1046.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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: 3468068
• Molecular Formula: C61H76FN3O11
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.55
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C61H76FN3O11/c1-4-6-7-8-9-10-11-12-13-20-58(69)64(40-43-21-25-47(62)26-22-43)57-39-54(63-74-42-44-23-27-48(28-24-44)65(70)71)52-37-45(18-14-16-33-66)51(19-15-17-34-67)59-53-38-50(75-49-29-31-55(72-3)46(36-49)41-68)30-32-56(53)76-61(57,60(52)59)73-35-5-2/h5,21-32,36-38,41,45,51,57,59-60,66-67H,2,4,6-20,33-35,39-40,42H2,1,3H3
• InChIKey: JBPNELBQSMBPJK-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (CID 3468068) is N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 JBPNELBQSMBPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76FN3O11/c1-4-6-7-8-9-10-11-12-13-20-58(69)64(40-43-21-25-47(62)26-22-43)57-39-54(63-74-42-44-23-27-48(28-24-44)65(70)71)52-37-45(18-14-16-33-66)51(19-15-17-34-67)59-53-38-50(75-49-29-31-55(72-3)46(36-49)41-68)30-32-56(53)76-61(57,60(52)59)73-35-5-2/h5,21-32,36-38,41,45,51,57,59-60,66-67H,2,4,6-20,33-35,39-40,42H2,1,3H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 1046.29 g/mol, XLogP of 13.13, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 3468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).