ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate

C38H49F9O7 — CID 18546290

IUPACethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H49F9O7/c1-5-51-33(48)26(20-21-35(39,40)36(41,42)37(43,44)38(45,46)47)12-10-8-6-7-9-11-13-31-30-19-18-29(54-25-50-4)22-32(30)52-23-34(31,2)27-14-16-28(17-15-27)53-24-49-3/h14-19,22,26,31H,5-13,20-21,23-25H2,1-4H3
InChIKeyRKSJATWJKCXTQN-UHFFFAOYSA-N
MW788.78 g/mol
LogP10.63
Rot. Bonds23

About ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate

ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate (PubChem CID 18546290) has the molecular formula C38H49F9O7 and a molecular weight of 788.78 g/mol. Its IUPAC name is ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate.

Molecular Properties

Compound Nameethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
PubChem CID18546290
Molecular FormulaC38H49F9O7
Molecular Weight788.78 g/mol
Exact Mass788.33
IUPAC Nameethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H49F9O7/c1-5-51-33(48)26(20-21-35(39,40)36(41,42)37(43,44)38(45,46)47)12-10-8-6-7-9-11-13-31-30-19-18-29(54-25-50-4)22-32(30)52-23-34(31,2)27-14-16-28(17-15-27)53-24-49-3/h14-19,22,26,31H,5-13,20-21,23-25H2,1-4H3
InChIKeyRKSJATWJKCXTQN-UHFFFAOYSA-N
XLogP10.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The IUPAC name of ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate (CID 18546290) is ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate.
What is the SMILES notation for ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The canonical SMILES for ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate is CCOC(=O)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The InChIKey is RKSJATWJKCXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F9O7/c1-5-51-33(48)26(20-21-35(39,40)36(41,42)37(43,44)38(45,46)47)12-10-8-6-7-9-11-13-31-30-19-18-29(54-25-50-4)22-32(30)52-23-34(31,2)27-14-16-28(17-15-27)53-24-49-3/h14-19,22,26,31H,5-13,20-21,23-25H2,1-4H3.
What are the key properties of ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate has a molecular weight of 788.78 g/mol, XLogP of 10.63, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate is sourced from PubChem (CID 18546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).