ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate

C30H33F3O4 — CID 58753848

IUPACethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1CC
InChIInChI=1S/C30H33F3O4/c1-4-22-19-26(14-11-23(22)12-16-29(34)35-5-2)36-18-17-21(3)37-28-15-13-25(30(31,32)33)20-27(28)24-9-7-6-8-10-24/h6-11,13-15,19-21H,4-5,12,16-18H2,1-3H3/t21-/m1/s1
InChIKeyWFMJVQDRUCUFIN-OAQYLSRUSA-N
MW514.58 g/mol
LogP7.67
Rot. Bonds12

About ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate

ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate (PubChem CID 58753848) has the molecular formula C30H33F3O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
PubChem CID58753848
Molecular FormulaC30H33F3O4
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Nameethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1CC
InChIInChI=1S/C30H33F3O4/c1-4-22-19-26(14-11-23(22)12-16-29(34)35-5-2)36-18-17-21(3)37-28-15-13-25(30(31,32)33)20-27(28)24-9-7-6-8-10-24/h6-11,13-15,19-21H,4-5,12,16-18H2,1-3H3/t21-/m1/s1
InChIKeyWFMJVQDRUCUFIN-OAQYLSRUSA-N
XLogP7.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate with MolForge

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Related Compounds

3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
CID 58753776
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate
CID 58753823
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate (CID 58753848) is ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccc2)cc1CC.
What is the InChIKey of ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate?
The InChIKey is WFMJVQDRUCUFIN-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33F3O4/c1-4-22-19-26(14-11-23(22)12-16-29(34)35-5-2)36-18-17-21(3)37-28-15-13-25(30(31,32)33)20-27(28)24-9-7-6-8-10-24/h6-11,13-15,19-21H,4-5,12,16-18H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate?
ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate has a molecular weight of 514.58 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate is sourced from PubChem (CID 58753848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).