ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate

C22H25F3O4 — CID 154533761

IUPACethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H25F3O4/c1-4-28-21(26)15(2)13-17-7-10-19(27-3)20(14-17)29-12-11-16-5-8-18(9-6-16)22(23,24)25/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyNHGFKLKBRPHJGZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.08
Rot. Bonds9

About ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate

ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate (PubChem CID 154533761) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
PubChem CID154533761
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Nameethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H25F3O4/c1-4-28-21(26)15(2)13-17-7-10-19(27-3)20(14-17)29-12-11-16-5-8-18(9-6-16)22(23,24)25/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyNHGFKLKBRPHJGZ-UHFFFAOYSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 139894771
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid
CID 139726344
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
1-[4-methoxy-3-(2-phenylethoxy)phenyl]propan-2-yl-propylazanium chloride
CID 10522764
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
CID 25123939
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate (CID 154533761) is ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate?
The InChIKey is NHGFKLKBRPHJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-4-28-21(26)15(2)13-17-7-10-19(27-3)20(14-17)29-12-11-16-5-8-18(9-6-16)22(23,24)25/h5-10,14-15H,4,11-13H2,1-3H3.
What are the key properties of ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate?
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate has a molecular weight of 410.43 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 154533761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).