2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate

C64H84FN3O10 — CID 3542078

About 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate

2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate (PubChem CID 3542078) has the molecular formula C64H84FN3O10 and a molecular weight of 1074.38 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 3542078
• Molecular Formula: C64H84FN3O10
• Molecular Weight: 1074.38 g/mol
• Exact Mass: 1073.61
• IUPAC Name: 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C64H84FN3O10/c1-3-5-6-7-8-9-10-11-12-21-36-66-62(71)77-53-34-35-58-56(43-53)60-54(29-20-23-38-70)51(28-19-22-37-69)42-55-57(67-76-47-50-26-17-14-18-27-50)44-59(64(78-58,61(55)60)75-39-4-2)68(45-48-30-32-52(65)33-31-48)63(72)74-41-40-73-46-49-24-15-13-16-25-49/h4,13-18,24-27,30-35,42-43,51,54,59-61,69-70H,2-3,5-12,19-23,28-29,36-41,44-47H2,1H3,(H,66,71)
• InChIKey: WHOOCIUWHQPHHJ-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.38
LogP ≤ 5	13.52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate (CID 3542078) is 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is WHOOCIUWHQPHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84FN3O10/c1-3-5-6-7-8-9-10-11-12-21-36-66-62(71)77-53-34-35-58-56(43-53)60-54(29-20-23-38-70)51(28-19-22-37-69)42-55-57(67-76-47-50-26-17-14-18-27-50)44-59(64(78-58,61(55)60)75-39-4-2)68(45-48-30-32-52(65)33-31-48)63(72)74-41-40-73-46-49-24-15-13-16-25-49/h4,13-18,24-27,30-35,42-43,51,54,59-61,69-70H,2-3,5-12,19-23,28-29,36-41,44-47H2,1H3,(H,66,71).

What are the key properties of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate?

2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 1074.38 g/mol, XLogP of 13.52, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 3542078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).