ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate

C42H61F5O7 — CID 18546270

About ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate

ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate (PubChem CID 18546270) has the molecular formula C42H61F5O7 and a molecular weight of 772.93 g/mol. Its IUPAC name is ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate.

Molecular Properties

• Compound Name: ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
• PubChem CID: 18546270
• Molecular Formula: C42H61F5O7
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.43
• IUPAC Name: ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
• SMILES: CCOC(=O)C(CCCCCCCCCC1c2ccc(OCOC)cc2OCC1(CC)c1ccc(OCOC)cc1)CCCCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C42H61F5O7/c1-5-40(33-21-23-34(24-22-33)53-30-49-3)29-52-38-28-35(54-31-50-4)25-26-36(38)37(40)20-16-11-9-7-8-10-14-18-32(39(48)51-6-2)19-15-12-13-17-27-41(43,44)42(45,46)47/h21-26,28,32,37H,5-20,27,29-31H2,1-4H3
• InChIKey: DNABLWKRXSPXTI-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	11.70
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The IUPAC name of ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate (CID 18546270) is ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate.

What is the SMILES notation for ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The canonical SMILES for ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate is CCOC(=O)C(CCCCCCCCCC1c2ccc(OCOC)cc2OCC1(CC)c1ccc(OCOC)cc1)CCCCCCC(F)(F)C(F)(F)F.

What is the InChIKey of ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The InChIKey is DNABLWKRXSPXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61F5O7/c1-5-40(33-21-23-34(24-22-33)53-30-49-3)29-52-38-28-35(54-31-50-4)25-26-36(38)37(40)20-16-11-9-7-8-10-14-18-32(39(48)51-6-2)19-15-12-13-17-27-41(43,44)42(45,46)47/h21-26,28,32,37H,5-20,27,29-31H2,1-4H3.

What are the key properties of ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate has a molecular weight of 772.93 g/mol, XLogP of 11.70, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate is sourced from PubChem (CID 18546270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).