2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid

C23H17F3O4S — CID 23074477

IUPAC2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1COc1ccc2sc(CC(=O)O)cc2c1
InChIInChI=1S/C23H17F3O4S/c1-13-16(10-20(30-13)14-2-4-17(5-3-14)23(24,25)26)12-29-18-6-7-21-15(8-18)9-19(31-21)11-22(27)28/h2-10H,11-12H2,1H3,(H,27,28)
InChIKeyXAIOACRKEVLDHM-UHFFFAOYSA-N
MW446.45 g/mol
LogP6.69
Rot. Bonds6

About 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid

2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid (PubChem CID 23074477) has the molecular formula C23H17F3O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid
PubChem CID23074477
Molecular FormulaC23H17F3O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC Name2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1COc1ccc2sc(CC(=O)O)cc2c1
InChIInChI=1S/C23H17F3O4S/c1-13-16(10-20(30-13)14-2-4-17(5-3-14)23(24,25)26)12-29-18-6-7-21-15(8-18)9-19(31-21)11-22(27)28/h2-10H,11-12H2,1H3,(H,27,28)
InChIKeyXAIOACRKEVLDHM-UHFFFAOYSA-N
XLogP6.69
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid (CID 23074477) is 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1COc1ccc2sc(CC(=O)O)cc2c1.
What is the InChIKey of 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The InChIKey is XAIOACRKEVLDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O4S/c1-13-16(10-20(30-13)14-2-4-17(5-3-14)23(24,25)26)12-29-18-6-7-21-15(8-18)9-19(31-21)11-22(27)28/h2-10H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid?
2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid has a molecular weight of 446.45 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]-1-benzothiophen-2-yl]acetic acid is sourced from PubChem (CID 23074477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).