[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate

C47H36N4O5 — CID 89169456

About [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate

[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (PubChem CID 89169456) has the molecular formula C47H36N4O5 and a molecular weight of 736.83 g/mol. Its IUPAC name is [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
• PubChem CID: 89169456
• Molecular Formula: C47H36N4O5
• Molecular Weight: 736.83 g/mol
• Exact Mass: 736.27
• IUPAC Name: [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc(N=O)cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C47H36N4O5/c1-4-46(52)55-44-27-23-40(24-28-44)50(3)39-17-9-34(10-18-39)5-6-35-11-19-41(20-12-35)51(43-25-29-45(30-26-43)56-47(53)33(2)32-48)42-21-13-37(14-22-42)31-36-7-15-38(49-54)16-8-36/h4-30H,1-2,31H2,3H3
• InChIKey: ZTXQQPRSLKFJLJ-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 112.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?

The IUPAC name of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (CID 89169456) is [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.

What is the SMILES notation for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?

The canonical SMILES for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is C=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc(N=O)cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?

The InChIKey is ZTXQQPRSLKFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O5/c1-4-46(52)55-44-27-23-40(24-28-44)50(3)39-17-9-34(10-18-39)5-6-35-11-19-41(20-12-35)51(43-25-29-45(30-26-43)56-47(53)33(2)32-48)42-21-13-37(14-22-42)31-36-7-15-38(49-54)16-8-36/h4-30H,1-2,31H2,3H3.

What are the key properties of [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?

[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate has a molecular weight of 736.83 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is sourced from PubChem (CID 89169456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).