N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline

C45H50N4O5 — CID 101212582

About N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline

N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline (PubChem CID 101212582) has the molecular formula C45H50N4O5 and a molecular weight of 726.92 g/mol. Its IUPAC name is N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline.

Molecular Properties

• Compound Name: N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline
• PubChem CID: 101212582
• Molecular Formula: C45H50N4O5
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.38
• IUPAC Name: N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline
• SMILES: CCCCOc1ccc(N(c2ccc(/C=C/CCCOc3cc(C)c(/N=N/c4ccc([N+](=O)[O-])cc4)cc3C)cc2)c2ccc(OCCCC)cc2)cc1
• InChI: InChI=1S/C45H50N4O5/c1-5-7-29-52-42-25-21-39(22-26-42)48(40-23-27-43(28-24-40)53-30-8-6-2)38-17-13-36(14-18-38)12-10-9-11-31-54-45-33-34(3)44(32-35(45)4)47-46-37-15-19-41(20-16-37)49(50)51/h10,12-28,32-33H,5-9,11,29-31H2,1-4H3/b12-10+,47-46+
• InChIKey: FXQXYHQVEOVMJW-UTPRFXJGSA-N
• XLogP: 13.33
• TPSA: 98.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline?

The IUPAC name of N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline (CID 101212582) is N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline.

What is the SMILES notation for N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline?

The canonical SMILES for N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline is CCCCOc1ccc(N(c2ccc(/C=C/CCCOc3cc(C)c(/N=N/c4ccc([N+](=O)[O-])cc4)cc3C)cc2)c2ccc(OCCCC)cc2)cc1.

What is the InChIKey of N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline?

The InChIKey is FXQXYHQVEOVMJW-UTPRFXJGSA-N. The full InChI is InChI=1S/C45H50N4O5/c1-5-7-29-52-42-25-21-39(22-26-42)48(40-23-27-43(28-24-40)53-30-8-6-2)38-17-13-36(14-18-38)12-10-9-11-31-54-45-33-34(3)44(32-35(45)4)47-46-37-15-19-41(20-16-37)49(50)51/h10,12-28,32-33H,5-9,11,29-31H2,1-4H3/b12-10+,47-46+.

What are the key properties of N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline?

N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline has a molecular weight of 726.92 g/mol, XLogP of 13.33, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-butoxyphenyl)-4-[(E)-5-[2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]phenoxy]pent-1-enyl]aniline is sourced from PubChem (CID 101212582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).