[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate

C37H38FN7O4 — CID 164843008

About [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate

[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate (PubChem CID 164843008) has the molecular formula C37H38FN7O4 and a molecular weight of 663.75 g/mol. Its IUPAC name is [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate.

Molecular Properties

• Compound Name: [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
• PubChem CID: 164843008
• Molecular Formula: C37H38FN7O4
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.30
• IUPAC Name: [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
• SMILES: C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)CCCCCC)cc4)cc3)c(F)c2)cc1
• InChI: InChI=1S/C37H38FN7O4/c1-4-6-7-8-9-37(47)49-33-21-16-30(17-22-33)40-39-27-10-12-28(13-11-27)42-44-35-23-18-31(26-34(35)38)43-41-29-14-19-32(20-15-29)45(3)24-25-48-36(46)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b40-39+,43-41+,44-42+
• InChIKey: WLQKYPPMTNXYDY-AGPYNHEDSA-N
• XLogP: 11.11
• TPSA: 130.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?

The IUPAC name of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate (CID 164843008) is [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate.

What is the SMILES notation for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?

The canonical SMILES for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate is C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)CCCCCC)cc4)cc3)c(F)c2)cc1.

What is the InChIKey of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?

The InChIKey is WLQKYPPMTNXYDY-AGPYNHEDSA-N. The full InChI is InChI=1S/C37H38FN7O4/c1-4-6-7-8-9-37(47)49-33-21-16-30(17-22-33)40-39-27-10-12-28(13-11-27)42-44-35-23-18-31(26-34(35)38)43-41-29-14-19-32(20-15-29)45(3)24-25-48-36(46)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b40-39+,43-41+,44-42+.

What are the key properties of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?

[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate has a molecular weight of 663.75 g/mol, XLogP of 11.11, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate is sourced from PubChem (CID 164843008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).