3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene

C19H22N2O3 — CID 143556815

IUPAC3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene
SMILESC=C.CC(C)=C/C=C(\C)Cc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C17H18N2O3.C2H4/c1-11(2)7-8-12(3)9-15-18-16(19-22-15)13-5-4-6-14(10-13)17(20)21;1-2/h4-8,10H,9H2,1-3H3,(H,20,21);1-2H2/b12-8+;
InChIKeyRCEODRPIJMQHHD-MXZHIVQLSA-N
MW326.40 g/mol
LogP4.69
Rot. Bonds5

About 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene

3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene (PubChem CID 143556815) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene.

Molecular Properties

Compound Name3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene
PubChem CID143556815
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene
SMILESC=C.CC(C)=C/C=C(\C)Cc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C17H18N2O3.C2H4/c1-11(2)7-8-12(3)9-15-18-16(19-22-15)13-5-4-6-14(10-13)17(20)21;1-2/h4-8,10H,9H2,1-3H3,(H,20,21);1-2H2/b12-8+;
InChIKeyRCEODRPIJMQHHD-MXZHIVQLSA-N
XLogP4.69
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
CID 119346450
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene?
The IUPAC name of 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene (CID 143556815) is 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene.
What is the SMILES notation for 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene?
The canonical SMILES for 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene is C=C.CC(C)=C/C=C(\C)Cc1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene?
The InChIKey is RCEODRPIJMQHHD-MXZHIVQLSA-N. The full InChI is InChI=1S/C17H18N2O3.C2H4/c1-11(2)7-8-12(3)9-15-18-16(19-22-15)13-5-4-6-14(10-13)17(20)21;1-2/h4-8,10H,9H2,1-3H3,(H,20,21);1-2H2/b12-8+;.
What are the key properties of 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene?
3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene has a molecular weight of 326.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene is sourced from PubChem (CID 143556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).