2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C15H12ClFN2O3 — CID 156537653

IUPAC2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C2(c3ccc(Cl)c(F)c3)CC2)no1)C(=O)O
InChIInChI=1S/C15H12ClFN2O3/c1-8(13(20)21)6-12-18-14(19-22-12)15(4-5-15)9-2-3-10(16)11(17)7-9/h2-3,7H,1,4-6H2,(H,20,21)
InChIKeyYJIBCTLHCIVRRZ-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.13
Rot. Bonds5

About 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537653) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537653
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C2(c3ccc(Cl)c(F)c3)CC2)no1)C(=O)O
InChIInChI=1S/C15H12ClFN2O3/c1-8(13(20)21)6-12-18-14(19-22-12)15(4-5-15)9-2-3-10(16)11(17)7-9/h2-3,7H,1,4-6H2,(H,20,21)
InChIKeyYJIBCTLHCIVRRZ-UHFFFAOYSA-N
XLogP3.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537653) is 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(C2(c3ccc(Cl)c(F)c3)CC2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is YJIBCTLHCIVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c1-8(13(20)21)6-12-18-14(19-22-12)15(4-5-15)9-2-3-10(16)11(17)7-9/h2-3,7H,1,4-6H2,(H,20,21).
What are the key properties of 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 322.72 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).