4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile

C20H18N2O2 — CID 71367381

IUPAC4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
SMILESCCCCOc1ccc(-c2cc(-c3ccc(C#N)cc3)on2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-3-12-23-18-10-8-16(9-11-18)19-13-20(24-22-19)17-6-4-15(14-21)5-7-17/h4-11,13H,2-3,12H2,1H3
InChIKeyUBBILEMPRIDVIT-UHFFFAOYSA-N
MW318.38 g/mol
LogP5.06
Rot. Bonds6

About 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile

4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile (PubChem CID 71367381) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
PubChem CID71367381
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
SMILESCCCCOc1ccc(-c2cc(-c3ccc(C#N)cc3)on2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-3-12-23-18-10-8-16(9-11-18)19-13-20(24-22-19)17-6-4-15(14-21)5-7-17/h4-11,13H,2-3,12H2,1H3
InChIKeyUBBILEMPRIDVIT-UHFFFAOYSA-N
XLogP5.06
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-decoxybenzonitrile
CID 19021371
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile (CID 71367381) is 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile is CCCCOc1ccc(-c2cc(-c3ccc(C#N)cc3)on2)cc1.
What is the InChIKey of 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is UBBILEMPRIDVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-3-12-23-18-10-8-16(9-11-18)19-13-20(24-22-19)17-6-4-15(14-21)5-7-17/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile?
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 71367381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).