3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane

C20H20ClN3O4 — CID 143217290

IUPAC3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane
SMILESCC.CN(C(=O)CCl)c1ccc(-c2nnc(-c3cccc(C(=O)O)c3)o2)cc1
InChIInChI=1S/C18H14ClN3O4.C2H6/c1-22(15(23)10-19)14-7-5-11(6-8-14)16-20-21-17(26-16)12-3-2-4-13(9-12)18(24)25;1-2/h2-9H,10H2,1H3,(H,24,25);1-2H3
InChIKeyPKHCLDKSCSDCQH-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.33
Rot. Bonds5

About 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane

3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane (PubChem CID 143217290) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane.

Molecular Properties

Compound Name3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane
PubChem CID143217290
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane
SMILESCC.CN(C(=O)CCl)c1ccc(-c2nnc(-c3cccc(C(=O)O)c3)o2)cc1
InChIInChI=1S/C18H14ClN3O4.C2H6/c1-22(15(23)10-19)14-7-5-11(6-8-14)16-20-21-17(26-16)12-3-2-4-13(9-12)18(24)25;1-2/h2-9H,10H2,1H3,(H,24,25);1-2H3
InChIKeyPKHCLDKSCSDCQH-UHFFFAOYSA-N
XLogP4.33
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[3-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-[3-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;3-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-(3-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 159403988
3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 102922684
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755791
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 67057123
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104522209
3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 143556582
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7805622
N-ethyl-N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134063386
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 80537038

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane?
The IUPAC name of 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane (CID 143217290) is 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane.
What is the SMILES notation for 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane?
The canonical SMILES for 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane is CC.CN(C(=O)CCl)c1ccc(-c2nnc(-c3cccc(C(=O)O)c3)o2)cc1.
What is the InChIKey of 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane?
The InChIKey is PKHCLDKSCSDCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4.C2H6/c1-22(15(23)10-19)14-7-5-11(6-8-14)16-20-21-17(26-16)12-3-2-4-13(9-12)18(24)25;1-2/h2-9H,10H2,1H3,(H,24,25);1-2H3.
What are the key properties of 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane?
3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane has a molecular weight of 401.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane is sourced from PubChem (CID 143217290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).