dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate

C61H77FN2O9 — CID 4255314

About dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate

dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate (PubChem CID 4255314) has the molecular formula C61H77FN2O9 and a molecular weight of 1001.29 g/mol. Its IUPAC name is dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate.

Molecular Properties

• Compound Name: dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate
• PubChem CID: 4255314
• Molecular Formula: C61H77FN2O9
• Molecular Weight: 1001.29 g/mol
• Exact Mass: 1000.56
• IUPAC Name: dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C61H77FN2O9/c1-3-5-6-7-8-9-10-11-12-20-37-69-60(68)64(42-45-28-30-49(62)31-29-45)57-41-55(63-71-44-46-22-14-13-15-23-46)53-39-48(25-16-18-34-65)52(27-17-19-35-66)58-54-40-51(72-50-26-21-24-47(38-50)43-67)32-33-56(54)73-61(57,59(53)58)70-36-4-2/h4,13-15,21-24,26,28-33,38-40,43,48,52,57-59,65-66H,2-3,5-12,16-20,25,27,34-37,41-42,44H2,1H3
• InChIKey: IDFUWIQCTMGIKS-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.29
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate?

The IUPAC name of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate (CID 4255314) is dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate.

What is the SMILES notation for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate?

The canonical SMILES for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate?

The InChIKey is IDFUWIQCTMGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H77FN2O9/c1-3-5-6-7-8-9-10-11-12-20-37-69-60(68)64(42-45-28-30-49(62)31-29-45)57-41-55(63-71-44-46-22-14-13-15-23-46)53-39-48(25-16-18-34-65)52(27-17-19-35-66)58-54-40-51(72-50-26-21-24-47(38-50)43-67)32-33-56(54)73-61(57,59(53)58)70-36-4-2/h4,13-15,21-24,26,28-33,38-40,43,48,52,57-59,65-66H,2-3,5-12,16-20,25,27,34-37,41-42,44H2,1H3.

What are the key properties of dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate?

dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate has a molecular weight of 1001.29 g/mol, XLogP of 13.82, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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]carbamate is sourced from PubChem (CID 4255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).