3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C27H21F3O3S — CID 127035472

IUPAC3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1cccs1
InChIInChI=1S/C27H21F3O3S/c28-27(29,30)22-10-6-19(7-11-22)21-4-1-3-18(15-21)17-33-23-12-8-20(9-13-23)24(16-26(31)32)25-5-2-14-34-25/h1-15,24H,16-17H2,(H,31,32)
InChIKeyGVAUTIVDGFOOLD-UHFFFAOYSA-N
MW482.52 g/mol
LogP7.62
Rot. Bonds8

About 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 127035472) has the molecular formula C27H21F3O3S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID127035472
Molecular FormulaC27H21F3O3S
Molecular Weight482.52 g/mol
Exact Mass482.12
IUPAC Name3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1cccs1
InChIInChI=1S/C27H21F3O3S/c28-27(29,30)22-10-6-19(7-11-22)21-4-1-3-18(15-21)17-33-23-12-8-20(9-13-23)24(16-26(31)32)25-5-2-14-34-25/h1-15,24H,16-17H2,(H,31,32)
InChIKeyGVAUTIVDGFOOLD-UHFFFAOYSA-N
XLogP7.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 127035472) is 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is GVAUTIVDGFOOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O3S/c28-27(29,30)22-10-6-19(7-11-22)21-4-1-3-18(15-21)17-33-23-12-8-20(9-13-23)24(16-26(31)32)25-5-2-14-34-25/h1-15,24H,16-17H2,(H,31,32).
What are the key properties of 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 482.52 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 127035472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).