N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C47H57N3O9 — CID 3308197

About N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3308197) has the molecular formula C47H57N3O9 and a molecular weight of 807.99 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3308197
• Molecular Formula: C47H57N3O9
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.41
• IUPAC Name: N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C47H57N3O9/c1-6-26-56-47-43(49(5)44(53)23-17-33-15-18-35(19-16-33)50(54)55)30-41(48-57-7-2)39-28-34(12-8-10-24-51)38(13-9-11-25-52)45(46(39)47)40-29-37(21-22-42(40)59-47)58-36-20-14-31(3)32(4)27-36/h6,14-23,27-29,34,38,43,45-46,51-52H,1,7-13,24-26,30H2,2-5H3
• InChIKey: UUKJNNBGJKSOSV-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 3308197) is N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is UUKJNNBGJKSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N3O9/c1-6-26-56-47-43(49(5)44(53)23-17-33-15-18-35(19-16-33)50(54)55)30-41(48-57-7-2)39-28-34(12-8-10-24-51)38(13-9-11-25-52)45(46(39)47)40-29-37(21-22-42(40)59-47)58-36-20-14-31(3)32(4)27-36/h6,14-23,27-29,34,38,43,45-46,51-52H,1,7-13,24-26,30H2,2-5H3.

What are the key properties of N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 807.99 g/mol, XLogP of 8.83, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3308197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).