2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C17H15F3N2O3 — CID 156537635

IUPAC2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C17H15F3N2O3/c1-9(10(2)14(23)24)13-21-15(22-25-13)16(7-8-16)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,23,24)
InChIKeyBJEIDDCHDQVSRJ-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.91
Rot. Bonds5

About 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 156537635) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID156537635
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C17H15F3N2O3/c1-9(10(2)14(23)24)13-21-15(22-25-13)16(7-8-16)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,23,24)
InChIKeyBJEIDDCHDQVSRJ-UHFFFAOYSA-N
XLogP3.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 156537635) is 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is C=C(C(=O)O)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1.
What is the InChIKey of 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is BJEIDDCHDQVSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-9(10(2)14(23)24)13-21-15(22-25-13)16(7-8-16)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 156537635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).