2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate

C39H32O6 — CID 118933520

About 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate

2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 118933520) has the molecular formula C39H32O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 118933520
• Molecular Formula: C39H32O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc(-c2cc(-c3ccc(OCOC(=O)C=C)cc3)c3ccc4cc(CC)cc5ccc2c3c54)cc1
• InChI: InChI=1S/C39H32O6/c1-4-25-21-28-11-17-32-34(26-7-13-30(14-8-26)42-19-20-43-36(40)5-2)23-35(33-18-12-29(22-25)38(28)39(32)33)27-9-15-31(16-10-27)44-24-45-37(41)6-3/h5-18,21-23H,2-4,19-20,24H2,1H3
• InChIKey: SEIFVIXQJCMDJM-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	8.65
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate (CID 118933520) is 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2cc(-c3ccc(OCOC(=O)C=C)cc3)c3ccc4cc(CC)cc5ccc2c3c54)cc1.

What is the InChIKey of 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

The InChIKey is SEIFVIXQJCMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O6/c1-4-25-21-28-11-17-32-34(26-7-13-30(14-8-26)42-19-20-43-36(40)5-2)23-35(33-18-12-29(22-25)38(28)39(32)33)27-9-15-31(16-10-27)44-24-45-37(41)6-3/h5-18,21-23H,2-4,19-20,24H2,1H3.

What are the key properties of 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate?

2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 596.68 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 118933520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).