ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate

C27H27F3O6 — CID 58007651

IUPACethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H27F3O6/c1-2-32-26(31)19-34-25-18-23(35-21-11-13-22(14-12-21)36-27(28,29)30)15-16-24(25)33-17-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3
InChIKeyOKWFLHFNSBRGID-UHFFFAOYSA-N
MW504.50 g/mol
LogP6.72
Rot. Bonds13

About ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate

ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate (PubChem CID 58007651) has the molecular formula C27H27F3O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
PubChem CID58007651
Molecular FormulaC27H27F3O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Nameethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H27F3O6/c1-2-32-26(31)19-34-25-18-23(35-21-11-13-22(14-12-21)36-27(28,29)30)15-16-24(25)33-17-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3
InChIKeyOKWFLHFNSBRGID-UHFFFAOYSA-N
XLogP6.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.72
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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Related Compounds

2,6-Dibenzyloxyhydroquinone diacetate
CID 4124653
Daphnoretin methyl ether
CID 5318544
(R)-3-{2-methyl-4-[3-(2-phenoxy-4-trifluoromethoxy-phenoxy)-butoxy]-phenyl}-propionic acid
CID 16085981
5,6,7-Trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179
5,6,7-Trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one
CID 6540203
Daphnoretin cinnamoylate
CID 16745510
2-[4-[3,5-Bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid
CID 44578543
Ethyl 2-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetate
CID 155515550
Ethyl 4-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butanoate
CID 155536627
Maceneolignan H
CID 38347547
1,3-Bis(benzyloxy)-2,5-dimethoxybenzene
CID 235743
2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid
CID 156703595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate (CID 58007651) is ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate is CCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1.
What is the InChIKey of ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The InChIKey is OKWFLHFNSBRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6/c1-2-32-26(31)19-34-25-18-23(35-21-11-13-22(14-12-21)36-27(28,29)30)15-16-24(25)33-17-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3.
What are the key properties of ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate has a molecular weight of 504.50 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate is sourced from PubChem (CID 58007651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).