[4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate

C39H38O9 — CID 59422735

About [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate

[4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate (PubChem CID 59422735) has the molecular formula C39H38O9 and a molecular weight of 650.72 g/mol. Its IUPAC name is [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate
• PubChem CID: 59422735
• Molecular Formula: C39H38O9
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.25
• IUPAC Name: [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate
• SMILES: C=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc4cc(OC(=O)C=C)ccc4c3)c(C(C)C)c2)cc1
• InChI: InChI=1S/C39H38O9/c1-5-36(40)46-33-16-14-27-23-29(13-12-28(27)24-33)39(43)48-35-21-15-30(25-34(35)26(3)4)38(42)47-32-19-17-31(18-20-32)45-22-10-8-7-9-11-37(41)44-6-2/h5-6,12-21,23-26H,1-2,7-11,22H2,3-4H3
• InChIKey: DGLZGWINSFHVHP-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate?

The IUPAC name of [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate (CID 59422735) is [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate.

What is the SMILES notation for [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate?

The canonical SMILES for [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate is C=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc4cc(OC(=O)C=C)ccc4c3)c(C(C)C)c2)cc1.

What is the InChIKey of [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate?

The InChIKey is DGLZGWINSFHVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O9/c1-5-36(40)46-33-16-14-27-23-29(13-12-28(27)24-33)39(43)48-35-21-15-30(25-34(35)26(3)4)38(42)47-32-19-17-31(18-20-32)45-22-10-8-7-9-11-37(41)44-6-2/h5-6,12-21,23-26H,1-2,7-11,22H2,3-4H3.

What are the key properties of [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate?

[4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate has a molecular weight of 650.72 g/mol, XLogP of 8.51, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(7-ethenoxy-7-oxoheptoxy)phenoxy]carbonyl-2-propan-2-ylphenyl] 6-prop-2-enoyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 59422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).