ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate

C29H31F3O6 — CID 58007752

IUPACethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H31F3O6/c1-3-5-11-26(28(33)34-4-2)37-27-20-24(36-22-12-14-23(15-13-22)38-29(30,31)32)16-17-25(27)35-19-18-21-9-7-6-8-10-21/h6-10,12-17,20,26H,3-5,11,18-19H2,1-2H3
InChIKeyZGOVVRFGOGSMQP-UHFFFAOYSA-N
MW532.56 g/mol
LogP7.50
Rot. Bonds14

About ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate

ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (PubChem CID 58007752) has the molecular formula C29H31F3O6 and a molecular weight of 532.56 g/mol. Its IUPAC name is ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
PubChem CID58007752
Molecular FormulaC29H31F3O6
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC Nameethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H31F3O6/c1-3-5-11-26(28(33)34-4-2)37-27-20-24(36-22-12-14-23(15-13-22)38-29(30,31)32)16-17-25(27)35-19-18-21-9-7-6-8-10-21/h6-10,12-17,20,26H,3-5,11,18-19H2,1-2H3
InChIKeyZGOVVRFGOGSMQP-UHFFFAOYSA-N
XLogP7.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The IUPAC name of ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (CID 58007752) is ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is CCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The InChIKey is ZGOVVRFGOGSMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O6/c1-3-5-11-26(28(33)34-4-2)37-27-20-24(36-22-12-14-23(15-13-22)38-29(30,31)32)16-17-25(27)35-19-18-21-9-7-6-8-10-21/h6-10,12-17,20,26H,3-5,11,18-19H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate has a molecular weight of 532.56 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-phenylethoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is sourced from PubChem (CID 58007752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).