N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide

C57H62FN3O9 — CID 3916088

About N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3916088) has the molecular formula C57H62FN3O9 and a molecular weight of 952.13 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3916088
• Molecular Formula: C57H62FN3O9
• Molecular Weight: 952.13 g/mol
• Exact Mass: 951.45
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C57H62FN3O9/c1-5-32-67-57-52(60(37-39-16-22-43(58)23-17-39)53(64)29-20-38-18-24-44(25-19-38)61(65)66)36-50(59-70-56(2,3)4)48-34-42(14-8-10-30-62)47(15-9-11-31-63)54(55(48)57)49-35-46(27-28-51(49)69-57)68-45-26-21-40-12-6-7-13-41(40)33-45/h5-7,12-13,16-29,33-35,42,47,52,54-55,62-63H,1,8-11,14-15,30-32,36-37H2,2-4H3
• InChIKey: CWWLBXQZRKSTPC-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.13
LogP ≤ 5	11.85
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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide (CID 3916088) is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is CWWLBXQZRKSTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62FN3O9/c1-5-32-67-57-52(60(37-39-16-22-43(58)23-17-39)53(64)29-20-38-18-24-44(25-19-38)61(65)66)36-50(59-70-56(2,3)4)48-34-42(14-8-10-30-62)47(15-9-11-31-63)54(55(48)57)49-35-46(27-28-51(49)69-57)68-45-26-21-40-12-6-7-13-41(40)33-45/h5-7,12-13,16-29,33-35,42,47,52,54-55,62-63H,1,8-11,14-15,30-32,36-37H2,2-4H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide?

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 952.13 g/mol, XLogP of 11.85, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-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]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3916088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).