5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate

C29H31NO3 — CID 142724631

About 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate

5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate (PubChem CID 142724631) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
• PubChem CID: 142724631
• Molecular Formula: C29H31NO3
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.23
• IUPAC Name: 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCOc1ccc(C#CC#Cc2ccc(/N=C/CCCC)cc2)cc1
• InChI: InChI=1S/C29H31NO3/c1-3-5-9-22-30-27-18-14-25(15-19-27)12-7-8-13-26-16-20-28(21-17-26)32-23-10-6-11-24-33-29(31)4-2/h4,14-22H,2-3,5-6,9-11,23-24H2,1H3/b30-22+
• InChIKey: VBHCUYCOXFPECX-JBASAIQMSA-N
• XLogP: 6.26
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?

The IUPAC name of 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate (CID 142724631) is 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate.

What is the SMILES notation for 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?

The canonical SMILES for 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc(C#CC#Cc2ccc(/N=C/CCCC)cc2)cc1.

What is the InChIKey of 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?

The InChIKey is VBHCUYCOXFPECX-JBASAIQMSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-5-9-22-30-27-18-14-25(15-19-27)12-7-8-13-26-16-20-28(21-17-26)32-23-10-6-11-24-33-29(31)4-2/h4,14-22H,2-3,5-6,9-11,23-24H2,1H3/b30-22+.

What are the key properties of 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?

5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate has a molecular weight of 441.57 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate is sourced from PubChem (CID 142724631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).