(2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid

C36H47F5O7 — CID 86592498

About (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid

(2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid (PubChem CID 86592498) has the molecular formula C36H47F5O7 and a molecular weight of 686.75 g/mol. Its IUPAC name is (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid.

Molecular Properties

• Compound Name: (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid
• PubChem CID: 86592498
• Molecular Formula: C36H47F5O7
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.32
• IUPAC Name: (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC/C(=C\CCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C36H47F5O7/c1-34(27-15-17-28(18-16-27)47-24-44-2)23-46-32-22-29(48-25-45-3)19-20-30(32)31(34)14-10-8-6-4-5-7-9-12-26(33(42)43)13-11-21-35(37,38)36(39,40)41/h13,15-20,22,31H,4-12,14,21,23-25H2,1-3H3,(H,42,43)/b26-13+
• InChIKey: QRNVVTCRWILOIA-LGJNPRDNSA-N
• XLogP: 9.59
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid?

The IUPAC name of (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid (CID 86592498) is (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid.

What is the SMILES notation for (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid?

The canonical SMILES for (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC/C(=C\CCC(F)(F)C(F)(F)F)C(=O)O)cc1.

What is the InChIKey of (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid?

The InChIKey is QRNVVTCRWILOIA-LGJNPRDNSA-N. The full InChI is InChI=1S/C36H47F5O7/c1-34(27-15-17-28(18-16-27)47-24-44-2)23-46-32-22-29(48-25-45-3)19-20-30(32)31(34)14-10-8-6-4-5-7-9-12-26(33(42)43)13-11-21-35(37,38)36(39,40)41/h13,15-20,22,31H,4-12,14,21,23-25H2,1-3H3,(H,42,43)/b26-13+.

What are the key properties of (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid?

(2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid has a molecular weight of 686.75 g/mol, XLogP of 9.59, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylidene)undecanoic acid is sourced from PubChem (CID 86592498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).