ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate

C30H30F6O6 — CID 58007982

IUPACethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
SMILESCCCCCCC(Oc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(OC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C30H30F6O6/c1-3-5-6-7-8-26(28(37)38-4-2)40-27-19-21(20-9-12-23(13-10-20)41-29(31,32)33)11-18-25(27)39-22-14-16-24(17-15-22)42-30(34,35)36/h9-19,26H,3-8H2,1-2H3
InChIKeyMOVDTOGVYGUEQQ-UHFFFAOYSA-N
MW600.55 g/mol
LogP9.22
Rot. Bonds14

About ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate

ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate (PubChem CID 58007982) has the molecular formula C30H30F6O6 and a molecular weight of 600.55 g/mol. Its IUPAC name is ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
PubChem CID58007982
Molecular FormulaC30H30F6O6
Molecular Weight600.55 g/mol
Exact Mass600.19
IUPAC Nameethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
SMILESCCCCCCC(Oc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(OC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C30H30F6O6/c1-3-5-6-7-8-26(28(37)38-4-2)40-27-19-21(20-9-12-23(13-10-20)41-29(31,32)33)11-18-25(27)39-22-14-16-24(17-15-22)42-30(34,35)36/h9-19,26H,3-8H2,1-2H3
InChIKeyMOVDTOGVYGUEQQ-UHFFFAOYSA-N
XLogP9.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate?
The IUPAC name of ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate (CID 58007982) is ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate.
What is the SMILES notation for ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate?
The canonical SMILES for ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate is CCCCCCC(Oc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(OC(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate?
The InChIKey is MOVDTOGVYGUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O6/c1-3-5-6-7-8-26(28(37)38-4-2)40-27-19-21(20-9-12-23(13-10-20)41-29(31,32)33)11-18-25(27)39-22-14-16-24(17-15-22)42-30(34,35)36/h9-19,26H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate?
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate has a molecular weight of 600.55 g/mol, XLogP of 9.22, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate is sourced from PubChem (CID 58007982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).