ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate

C45H54FN3O10 — CID 4273589

About ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate

ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate (PubChem CID 4273589) has the molecular formula C45H54FN3O10 and a molecular weight of 815.94 g/mol. Its IUPAC name is ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate
• PubChem CID: 4273589
• Molecular Formula: C45H54FN3O10
• Molecular Weight: 815.94 g/mol
• Exact Mass: 815.38
• IUPAC Name: ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(C)C(=O)OCC)C32
• InChI: InChI=1S/C45H54FN3O10/c1-4-24-57-45-41(48(3)44(52)55-5-2)27-39(47-58-28-30-16-18-33(19-17-30)49(53)54)36-25-31(12-8-10-22-50)35(14-9-11-23-51)42(43(36)45)37-26-34(20-21-40(37)59-45)56-29-32-13-6-7-15-38(32)46/h4,6-7,13,15-21,25-26,31,35,41-43,50-51H,1,5,8-12,14,22-24,27-29H2,2-3H3
• InChIKey: OUMKOXVEMYGFDT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
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 ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate?

The IUPAC name of ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate (CID 4273589) is ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate.

What is the SMILES notation for ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate?

The canonical SMILES for ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(C)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate?

The InChIKey is OUMKOXVEMYGFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN3O10/c1-4-24-57-45-41(48(3)44(52)55-5-2)27-39(47-58-28-30-16-18-33(19-17-30)49(53)54)36-25-31(12-8-10-22-50)35(14-9-11-23-51)42(43(36)45)37-26-34(20-21-40(37)59-45)56-29-32-13-6-7-15-38(32)46/h4,6-7,13,15-21,25-26,31,35,41-43,50-51H,1,5,8-12,14,22-24,27-29H2,2-3H3.

What are the key properties of ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate?

ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate has a molecular weight of 815.94 g/mol, XLogP of 8.23, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[(2-fluorophenyl)methoxy]-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]-N-methylcarbamate is sourced from PubChem (CID 4273589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).