3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C29H31F3N2O4 — CID 143054879

IUPAC3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESC/C=C(\C)c1nc(CCOc2ccc(CCC(=O)O)c3c2CCN(c2ccc(C(F)(F)F)cc2)C3)c(C)o1
InChIInChI=1S/C29H31F3N2O4/c1-4-18(2)28-33-25(19(3)38-28)14-16-37-26-11-5-20(6-12-27(35)36)24-17-34(15-13-23(24)26)22-9-7-21(8-10-22)29(30,31)32/h4-5,7-11H,6,12-17H2,1-3H3,(H,35,36)/b18-4+
InChIKeyUOFNECLBPLIURT-JJPRUIFNSA-N
MW528.57 g/mol
LogP6.63
Rot. Bonds9

About 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 143054879) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID143054879
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESC/C=C(\C)c1nc(CCOc2ccc(CCC(=O)O)c3c2CCN(c2ccc(C(F)(F)F)cc2)C3)c(C)o1
InChIInChI=1S/C29H31F3N2O4/c1-4-18(2)28-33-25(19(3)38-28)14-16-37-26-11-5-20(6-12-27(35)36)24-17-34(15-13-23(24)26)22-9-7-21(8-10-22)29(30,31)32/h4-5,7-11H,6,12-17H2,1-3H3,(H,35,36)/b18-4+
InChIKeyUOFNECLBPLIURT-JJPRUIFNSA-N
XLogP6.63
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 143054879) is 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is C/C=C(\C)c1nc(CCOc2ccc(CCC(=O)O)c3c2CCN(c2ccc(C(F)(F)F)cc2)C3)c(C)o1.
What is the InChIKey of 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is UOFNECLBPLIURT-JJPRUIFNSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-4-18(2)28-33-25(19(3)38-28)14-16-37-26-11-5-20(6-12-27(35)36)24-17-34(15-13-23(24)26)22-9-7-21(8-10-22)29(30,31)32/h4-5,7-11H,6,12-17H2,1-3H3,(H,35,36)/b18-4+.
What are the key properties of 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 528.57 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 143054879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).