dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate

C54H72FN3O10 — CID 3279300

About dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate

dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate (PubChem CID 3279300) has the molecular formula C54H72FN3O10 and a molecular weight of 942.18 g/mol. Its IUPAC name is dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate.

Molecular Properties

• Compound Name: dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate
• PubChem CID: 3279300
• Molecular Formula: C54H72FN3O10
• Molecular Weight: 942.18 g/mol
• Exact Mass: 941.52
• IUPAC Name: dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C54H72FN3O10/c1-3-5-6-7-8-9-10-11-12-17-33-65-53(62)57(37-39-20-24-42(55)25-21-39)50-36-48(56-67-38-40-22-26-43(27-23-40)58(63)64)46-34-41(18-13-15-30-59)45(19-14-16-31-60)51-47-35-44(61)28-29-49(47)68-54(50,52(46)51)66-32-4-2/h4,20-29,34-35,41,45,50-52,59-61H,2-3,5-19,30-33,36-38H2,1H3
• InChIKey: DUTQUSXMNGLPQW-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 173.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.18
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate?

The IUPAC name of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate (CID 3279300) is dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate.

What is the SMILES notation for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate?

The canonical SMILES for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate?

The InChIKey is DUTQUSXMNGLPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72FN3O10/c1-3-5-6-7-8-9-10-11-12-17-33-65-53(62)57(37-39-20-24-42(55)25-21-39)50-36-48(56-67-38-40-22-26-43(27-23-40)58(63)64)46-34-41(18-13-15-30-59)45(19-14-16-31-60)51-47-35-44(61)28-29-49(47)68-54(50,52(46)51)66-32-4-2/h4,20-29,34-35,41,45,50-52,59-61H,2-3,5-19,30-33,36-38H2,1H3.

What are the key properties of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate?

dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate has a molecular weight of 942.18 g/mol, XLogP of 11.83, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate is sourced from PubChem (CID 3279300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).