ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C41H39F3O12 — CID 164585555

IUPACethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C41H39F3O12/c1-6-50-39(49)31-18-30-17-29(27-11-14-32(15-12-27)41(42,43)44)13-16-33(30)34(19-31)28-9-7-26(8-10-28)20-52-40-38(55-25(5)48)37(54-24(4)47)36(53-23(3)46)35(56-40)21-51-22(2)45/h7-19,35-38,40H,6,20-21H2,1-5H3
InChIKeyKQYKXTZCBYPVEC-UHFFFAOYSA-N
MW780.74 g/mol
LogP6.97
Rot. Bonds12

About ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 164585555) has the molecular formula C41H39F3O12 and a molecular weight of 780.74 g/mol. Its IUPAC name is ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID164585555
Molecular FormulaC41H39F3O12
Molecular Weight780.74 g/mol
Exact Mass780.24
IUPAC Nameethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C41H39F3O12/c1-6-50-39(49)31-18-30-17-29(27-11-14-32(15-12-27)41(42,43)44)13-16-33(30)34(19-31)28-9-7-26(8-10-28)20-52-40-38(55-25(5)48)37(54-24(4)47)36(53-23(3)46)35(56-40)21-51-22(2)45/h7-19,35-38,40H,6,20-21H2,1-5H3
InChIKeyKQYKXTZCBYPVEC-UHFFFAOYSA-N
XLogP6.97
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.74
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 164585555) is ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is KQYKXTZCBYPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3O12/c1-6-50-39(49)31-18-30-17-29(27-11-14-32(15-12-27)41(42,43)44)13-16-33(30)34(19-31)28-9-7-26(8-10-28)20-52-40-38(55-25(5)48)37(54-24(4)47)36(53-23(3)46)35(56-40)21-51-22(2)45/h7-19,35-38,40H,6,20-21H2,1-5H3.
What are the key properties of ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 780.74 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 164585555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).