2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate

C31H25NO6 — CID 58721252

About 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate

2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate (PubChem CID 58721252) has the molecular formula C31H25NO6 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 58721252
• Molecular Formula: C31H25NO6
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCOC(=O)C=C)cc3)nc2)cc1
• InChI: InChI=1S/C31H25NO6/c1-3-30(33)37-21-19-35-28-15-9-24(10-16-28)5-6-26-8-14-27(32-23-26)13-7-25-11-17-29(18-12-25)36-20-22-38-31(34)4-2/h3-4,8-12,14-18,23H,1-2,19-22H2
• InChIKey: PXPHFDGAPXYBCL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate (CID 58721252) is 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCOC(=O)C=C)cc3)nc2)cc1.

What is the InChIKey of 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate?

The InChIKey is PXPHFDGAPXYBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO6/c1-3-30(33)37-21-19-35-28-15-9-24(10-16-28)5-6-26-8-14-27(32-23-26)13-7-25-11-17-29(18-12-25)36-20-22-38-31(34)4-2/h3-4,8-12,14-18,23H,1-2,19-22H2.

What are the key properties of 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate?

2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 507.54 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 58721252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).