3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid

C26H22F3NO3S — CID 10413090

IUPAC3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O
InChIInChI=1S/C26H22F3NO3S/c1-15-14-20(12-8-17(15)9-13-23(31)32)34-16(2)21-4-3-5-22-24(21)33-25(30-22)18-6-10-19(11-7-18)26(27,28)29/h3-8,10-12,14,16H,9,13H2,1-2H3,(H,31,32)
InChIKeyGHEMKRVAINBXOX-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.69
Rot. Bonds7

About 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid

3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid (PubChem CID 10413090) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid
PubChem CID10413090
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O
InChIInChI=1S/C26H22F3NO3S/c1-15-14-20(12-8-17(15)9-13-23(31)32)34-16(2)21-4-3-5-22-24(21)33-25(30-22)18-6-10-19(11-7-18)26(27,28)29/h3-8,10-12,14,16H,9,13H2,1-2H3,(H,31,32)
InChIKeyGHEMKRVAINBXOX-UHFFFAOYSA-N
XLogP7.69
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid (CID 10413090) is 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid is Cc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid?
The InChIKey is GHEMKRVAINBXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-15-14-20(12-8-17(15)9-13-23(31)32)34-16(2)21-4-3-5-22-24(21)33-25(30-22)18-6-10-19(11-7-18)26(27,28)29/h3-8,10-12,14,16H,9,13H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid has a molecular weight of 485.53 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10413090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).