(4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate

C52H60FN3O12 — CID 3452113

About (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate

(4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 3452113) has the molecular formula C52H60FN3O12 and a molecular weight of 938.06 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 3452113
• Molecular Formula: C52H60FN3O12
• Molecular Weight: 938.06 g/mol
• Exact Mass: 937.42
• IUPAC Name: (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C52H60FN3O12/c1-2-28-65-52-48(55(24-29-63-30-27-59)51(60)67-40-20-18-39(19-21-40)56(61)62)33-46(54-66-34-36-12-4-3-5-13-36)43-31-37(14-8-10-25-57)42(16-9-11-26-58)49(50(43)52)44-32-41(22-23-47(44)68-52)64-35-38-15-6-7-17-45(38)53/h2-7,12-13,15,17-23,31-32,37,42,48-50,57-59H,1,8-11,14,16,24-30,33-35H2
• InChIKey: UXJMAHABNSSGTQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 191.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.06
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 3452113) is (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate.

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

The canonical SMILES for (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

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

The InChIKey is UXJMAHABNSSGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60FN3O12/c1-2-28-65-52-48(55(24-29-63-30-27-59)51(60)67-40-20-18-39(19-21-40)56(61)62)33-46(54-66-34-36-12-4-3-5-13-36)43-31-37(14-8-10-25-57)42(16-9-11-26-58)49(50(43)52)44-32-41(22-23-47(44)68-52)64-35-38-15-6-7-17-45(38)53/h2-7,12-13,15,17-23,31-32,37,42,48-50,57-59H,1,8-11,14,16,24-30,33-35H2.

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

(4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 938.06 g/mol, XLogP of 8.66, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 3452113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).