6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate

C44H45NO6 — CID 59061609

About 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate

6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate (PubChem CID 59061609) has the molecular formula C44H45NO6 and a molecular weight of 683.84 g/mol. Its IUPAC name is 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate.

Molecular Properties

• Compound Name: 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate
• PubChem CID: 59061609
• Molecular Formula: C44H45NO6
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.32
• IUPAC Name: 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate
• SMILES: COc1ccc(/C(=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)OCCCCCCOC(C)=O)cc2)cc1
• InChI: InChI=1S/C44H45NO6/c1-32-9-19-38(20-10-32)45(39-21-11-33(2)12-22-39)40-23-13-35(14-24-40)31-43(36-15-25-41(48-4)26-16-36)37-17-27-42(28-18-37)51-44(47)50-30-8-6-5-7-29-49-34(3)46/h9-28,31H,5-8,29-30H2,1-4H3/b43-31-
• InChIKey: KKNKYIVIMXGCNJ-SIFGHBQMSA-N
• XLogP: 11.01
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate?

The IUPAC name of 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate (CID 59061609) is 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate.

What is the SMILES notation for 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate?

The canonical SMILES for 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate is COc1ccc(/C(=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)OCCCCCCOC(C)=O)cc2)cc1.

What is the InChIKey of 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate?

The InChIKey is KKNKYIVIMXGCNJ-SIFGHBQMSA-N. The full InChI is InChI=1S/C44H45NO6/c1-32-9-19-38(20-10-32)45(39-21-11-33(2)12-22-39)40-23-13-35(14-24-40)31-43(36-15-25-41(48-4)26-16-36)37-17-27-42(28-18-37)51-44(47)50-30-8-6-5-7-29-49-34(3)46/h9-28,31H,5-8,29-30H2,1-4H3/b43-31-.

What are the key properties of 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate?

6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate has a molecular weight of 683.84 g/mol, XLogP of 11.01, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate is sourced from PubChem (CID 59061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).