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

C13H9Cl2FN2O3 — CID 156537756

IUPAC2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2cc(Cl)c(F)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H9Cl2FN2O3/c1-6(13(19)20)2-11-17-10(18-21-11)5-7-3-8(14)12(16)9(15)4-7/h3-4H,1-2,5H2,(H,19,20)
InChIKeyGAGBXJFJTWUPMO-UHFFFAOYSA-N
MW331.13 g/mol
LogP3.29
Rot. Bonds5

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

2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537756) has the molecular formula C13H9Cl2FN2O3 and a molecular weight of 331.13 g/mol. Its IUPAC name is 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537756
Molecular FormulaC13H9Cl2FN2O3
Molecular Weight331.13 g/mol
Exact Mass330.00
IUPAC Name2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2cc(Cl)c(F)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H9Cl2FN2O3/c1-6(13(19)20)2-11-17-10(18-21-11)5-7-3-8(14)12(16)9(15)4-7/h3-4H,1-2,5H2,(H,19,20)
InChIKeyGAGBXJFJTWUPMO-UHFFFAOYSA-N
XLogP3.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537756) is 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(Cc2cc(Cl)c(F)c(Cl)c2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is GAGBXJFJTWUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O3/c1-6(13(19)20)2-11-17-10(18-21-11)5-7-3-8(14)12(16)9(15)4-7/h3-4H,1-2,5H2,(H,19,20).
What are the key properties of 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 331.13 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,5-dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).