ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate

C38H51F5O8 — CID 22033050

IUPACethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(=O)CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1
InChIInChI=1S/C38H51F5O8/c1-5-48-35(45)31(13-12-22-37(39,40)38(41,42)43)33(44)15-11-9-7-6-8-10-14-32-30-21-20-29(51-26-47-4)23-34(30)49-24-36(32,2)27-16-18-28(19-17-27)50-25-46-3/h16-21,23,31-32H,5-15,22,24-26H2,1-4H3
InChIKeyWHOZDOZYJNEGCG-UHFFFAOYSA-N
MW730.81 g/mol
LogP9.32
Rot. Bonds23

About ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate

ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate (PubChem CID 22033050) has the molecular formula C38H51F5O8 and a molecular weight of 730.81 g/mol. Its IUPAC name is ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate.

Molecular Properties

Compound Nameethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
PubChem CID22033050
Molecular FormulaC38H51F5O8
Molecular Weight730.81 g/mol
Exact Mass730.35
IUPAC Nameethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(=O)CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1
InChIInChI=1S/C38H51F5O8/c1-5-48-35(45)31(13-12-22-37(39,40)38(41,42)43)33(44)15-11-9-7-6-8-10-14-32-30-21-20-29(51-26-47-4)23-34(30)49-24-36(32,2)27-16-18-28(19-17-27)50-25-46-3/h16-21,23,31-32H,5-15,22,24-26H2,1-4H3
InChIKeyWHOZDOZYJNEGCG-UHFFFAOYSA-N
XLogP9.32
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The IUPAC name of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate (CID 22033050) is ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate.
What is the SMILES notation for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The canonical SMILES for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate is CCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(=O)CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1.
What is the InChIKey of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The InChIKey is WHOZDOZYJNEGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51F5O8/c1-5-48-35(45)31(13-12-22-37(39,40)38(41,42)43)33(44)15-11-9-7-6-8-10-14-32-30-21-20-29(51-26-47-4)23-34(30)49-24-36(32,2)27-16-18-28(19-17-27)50-25-46-3/h16-21,23,31-32H,5-15,22,24-26H2,1-4H3.
What are the key properties of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate has a molecular weight of 730.81 g/mol, XLogP of 9.32, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-oxo-2-(4,4,5,5,5-pentafluoropentyl)undecanoate is sourced from PubChem (CID 22033050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).