3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

C16H13ClN2O3 — CID 129215054

IUPAC3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC(c3ccc(CCl)cc3)ON2)c1
InChIInChI=1S/C16H13ClN2O3/c17-9-10-4-6-11(7-5-10)15-18-14(19-22-15)12-2-1-3-13(8-12)16(20)21/h1-8,15H,9H2,(H,18,19)(H,20,21)
InChIKeyQYALEDJYVDDWTC-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.10
Rot. Bonds4

About 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 129215054) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID129215054
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC(c3ccc(CCl)cc3)ON2)c1
InChIInChI=1S/C16H13ClN2O3/c17-9-10-4-6-11(7-5-10)15-18-14(19-22-15)12-2-1-3-13(8-12)16(20)21/h1-8,15H,9H2,(H,18,19)(H,20,21)
InChIKeyQYALEDJYVDDWTC-UHFFFAOYSA-N
XLogP3.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 126581922
3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid
CID 91158594
CID 70258691
CID 70258691
3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 143556969
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(5-benzyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid
CID 121258177
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 89329101
(5S)-3-(2-methylphenyl)-5-(4-phenylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2642613
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (CID 129215054) is 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1cccc(C2=NC(c3ccc(CCl)cc3)ON2)c1.
What is the InChIKey of 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is QYALEDJYVDDWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-9-10-4-6-11(7-5-10)15-18-14(19-22-15)12-2-1-3-13(8-12)16(20)21/h1-8,15H,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 316.74 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 129215054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).