ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate

C23H21F3O3S — CID 67484909

IUPACethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CC)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=1S/C23H21F3O3S/c1-3-19(20-13-14-21(30-20)22(27)28-4-2)29-18-11-7-16(8-12-18)15-5-9-17(10-6-15)23(24,25)26/h5-14,19H,3-4H2,1-2H3
InChIKeyFCGLPTPPQLRDAA-UHFFFAOYSA-N
MW434.48 g/mol
LogP7.14
Rot. Bonds7

About ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate

ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate (PubChem CID 67484909) has the molecular formula C23H21F3O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
PubChem CID67484909
Molecular FormulaC23H21F3O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Nameethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CC)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=1S/C23H21F3O3S/c1-3-19(20-13-14-21(30-20)22(27)28-4-2)29-18-11-7-16(8-12-18)15-5-9-17(10-6-15)23(24,25)26/h5-14,19H,3-4H2,1-2H3
InChIKeyFCGLPTPPQLRDAA-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate
CID 89138604
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate
CID 59356051
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
CID 67484580
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate (CID 67484909) is ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CC)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)s1.
What is the InChIKey of ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate?
The InChIKey is FCGLPTPPQLRDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S/c1-3-19(20-13-14-21(30-20)22(27)28-4-2)29-18-11-7-16(8-12-18)15-5-9-17(10-6-15)23(24,25)26/h5-14,19H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate?
ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67484909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).