5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate

C34H33NO3 — CID 150003736

About 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate

5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate (PubChem CID 150003736) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
• PubChem CID: 150003736
• Molecular Formula: C34H33NO3
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.25
• IUPAC Name: 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCOc1ccc(/C=C/c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C34H33NO3/c1-26(2)34(36)38-24-8-4-7-23-37-32-19-15-28(16-20-32)12-11-27-13-17-29(18-14-27)31-21-22-35-33(25-31)30-9-5-3-6-10-30/h3,5-6,9-22,25H,1,4,7-8,23-24H2,2H3/b12-11+
• InChIKey: DBVLOTSWGZGSID-VAWYXSNFSA-N
• XLogP: 8.25
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	8.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?

The IUPAC name of 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate (CID 150003736) is 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate.

What is the SMILES notation for 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?

The canonical SMILES for 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOc1ccc(/C=C/c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?

The InChIKey is DBVLOTSWGZGSID-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H33NO3/c1-26(2)34(36)38-24-8-4-7-23-37-32-19-15-28(16-20-32)12-11-27-13-17-29(18-14-27)31-21-22-35-33(25-31)30-9-5-3-6-10-30/h3,5-6,9-22,25H,1,4,7-8,23-24H2,2H3/b12-11+.

What are the key properties of 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?

5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate has a molecular weight of 503.64 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 150003736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).