2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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

C63H66FN3O11 — CID 3295005

About 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 3295005) has the molecular formula C63H66FN3O11 and a molecular weight of 1060.23 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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: 3295005
• Molecular Formula: C63H66FN3O11
• Molecular Weight: 1060.23 g/mol
• Exact Mass: 1059.47
• IUPAC Name: 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C63H66FN3O11/c1-2-35-75-63-59(66(41-44-19-25-50(64)26-20-44)62(70)74-37-36-73-42-45-13-5-3-6-14-45)40-57(65-76-43-46-21-27-51(28-22-46)67(71)72)55-38-49(17-9-11-33-68)54(18-10-12-34-69)60(61(55)63)56-39-53(31-32-58(56)78-63)77-52-29-23-48(24-30-52)47-15-7-4-8-16-47/h2-8,13-16,19-32,38-39,49,54,59-61,68-69H,1,9-12,17-18,33-37,40-43H2
• InChIKey: ZZCVMEMXYLZHQO-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 171.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.23
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 3295005) is 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 ZZCVMEMXYLZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66FN3O11/c1-2-35-75-63-59(66(41-44-19-25-50(64)26-20-44)62(70)74-37-36-73-42-45-13-5-3-6-14-45)40-57(65-76-43-46-21-27-51(28-22-46)67(71)72)55-38-49(17-9-11-33-68)54(18-10-12-34-69)60(61(55)63)56-39-53(31-32-58(56)78-63)77-52-29-23-48(24-30-52)47-15-7-4-8-16-47/h2-8,13-16,19-32,38-39,49,54,59-61,68-69H,1,9-12,17-18,33-37,40-43H2.

What are the key properties of 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 1060.23 g/mol, XLogP of 12.88, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 3295005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).