[6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate

C41H40O9 — CID 91293650

About [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate

[6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate (PubChem CID 91293650) has the molecular formula C41H40O9 and a molecular weight of 676.76 g/mol. Its IUPAC name is [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate
• PubChem CID: 91293650
• Molecular Formula: C41H40O9
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.27
• IUPAC Name: [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate
• SMILES: C=COCOCCCCOc1ccc2cc(OCOc3ccc4cc(OC(=O)c5ccc(OC(=O)C=C)cc5)c(CCC)cc4c3)ccc2c1
• InChI: InChI=1S/C41H40O9/c1-4-9-33-22-34-25-38(19-14-32(34)26-39(33)50-41(43)29-10-15-35(16-11-29)49-40(42)5-2)48-28-47-37-18-13-30-23-36(17-12-31(30)24-37)46-21-8-7-20-45-27-44-6-3/h5-6,10-19,22-26H,2-4,7-9,20-21,27-28H2,1H3
• InChIKey: KAQQGAURYSMMOF-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	8.96
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': 'het-C-het_not_in_ring', '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 [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate?

The IUPAC name of [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate (CID 91293650) is [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate.

What is the SMILES notation for [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate?

The canonical SMILES for [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate is C=COCOCCCCOc1ccc2cc(OCOc3ccc4cc(OC(=O)c5ccc(OC(=O)C=C)cc5)c(CCC)cc4c3)ccc2c1.

What is the InChIKey of [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate?

The InChIKey is KAQQGAURYSMMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O9/c1-4-9-33-22-34-25-38(19-14-32(34)26-39(33)50-41(43)29-10-15-35(16-11-29)49-40(42)5-2)48-28-47-37-18-13-30-23-36(17-12-31(30)24-37)46-21-8-7-20-45-27-44-6-3/h5-6,10-19,22-26H,2-4,7-9,20-21,27-28H2,1H3.

What are the key properties of [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate?

[6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate has a molecular weight of 676.76 g/mol, XLogP of 8.96, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 91293650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).