6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

C41H47NO5 — CID 101112542

About 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 101112542) has the molecular formula C41H47NO5 and a molecular weight of 633.83 g/mol. Its IUPAC name is 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 101112542
• Molecular Formula: C41H47NO5
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.35
• IUPAC Name: 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCOc3ccc(/C=C/c4ccccn4)cc3)cc2)cc1
• InChI: InChI=1S/C41H47NO5/c1-33(2)41(43)47-32-12-6-5-11-31-46-40-26-19-36(20-27-40)35-17-24-39(25-18-35)45-30-10-4-3-9-29-44-38-22-15-34(16-23-38)14-21-37-13-7-8-28-42-37/h7-8,13-28H,1,3-6,9-12,29-32H2,2H3/b21-14+
• InChIKey: TWBOEMRKRHGQFR-KGENOOAVSA-N
• XLogP: 10.00
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 101112542) is 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCOc3ccc(/C=C/c4ccccn4)cc3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is TWBOEMRKRHGQFR-KGENOOAVSA-N. The full InChI is InChI=1S/C41H47NO5/c1-33(2)41(43)47-32-12-6-5-11-31-46-40-26-19-36(20-27-40)35-17-24-39(25-18-35)45-30-10-4-3-9-29-44-38-22-15-34(16-23-38)14-21-37-13-7-8-28-42-37/h7-8,13-28H,1,3-6,9-12,29-32H2,2H3/b21-14+.

What are the key properties of 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 633.83 g/mol, XLogP of 10.00, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).