3-anthracen-1-yl-2,1-benzoxazole

C21H13NO — CID 141121933

IUPAC3-anthracen-1-yl-2,1-benzoxazole
SMILESc1ccc2cc3c(-c4onc5ccccc45)cccc3cc2c1
InChIInChI=1S/C21H13NO/c1-2-7-15-13-19-16(12-14(15)6-1)8-5-10-17(19)21-18-9-3-4-11-20(18)22-23-21/h1-13H
InChIKeyRQDFNMPDXXUCDZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP5.80
Rot. Bonds1

About 3-anthracen-1-yl-2,1-benzoxazole

3-anthracen-1-yl-2,1-benzoxazole (PubChem CID 141121933) has the molecular formula C21H13NO and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-anthracen-1-yl-2,1-benzoxazole.

Molecular Properties

Compound Name3-anthracen-1-yl-2,1-benzoxazole
PubChem CID141121933
Molecular FormulaC21H13NO
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name3-anthracen-1-yl-2,1-benzoxazole
SMILESc1ccc2cc3c(-c4onc5ccccc45)cccc3cc2c1
InChIInChI=1S/C21H13NO/c1-2-7-15-13-19-16(12-14(15)6-1)8-5-10-17(19)21-18-9-3-4-11-20(18)22-23-21/h1-13H
InChIKeyRQDFNMPDXXUCDZ-UHFFFAOYSA-N
XLogP5.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-anthracen-1-yl-4-[2-(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole
CID 22345820
3-naphthalen-1-yl-5-[(E)-2-phenylethenyl]-2,1-benzoxazole
CID 18874844
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
9,10-di(anthracen-1-yl)anthracene
CID 58645093
3-[2-(bromomethyl)phenyl]-2,1-benzoxazole
CID 70358413
cyclopenta[c][2,1]benzoxazine
CID 70400701
5-anthracen-1-yloxadiazole
CID 173144030
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
1-tetracen-5-yltetracene
CID 91610936
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole
CID 175492281
1-(2-phenylphenyl)anthracene
CID 21435778

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-1-yl-2,1-benzoxazole?
The IUPAC name of 3-anthracen-1-yl-2,1-benzoxazole (CID 141121933) is 3-anthracen-1-yl-2,1-benzoxazole.
What is the SMILES notation for 3-anthracen-1-yl-2,1-benzoxazole?
The canonical SMILES for 3-anthracen-1-yl-2,1-benzoxazole is c1ccc2cc3c(-c4onc5ccccc45)cccc3cc2c1.
What is the InChIKey of 3-anthracen-1-yl-2,1-benzoxazole?
The InChIKey is RQDFNMPDXXUCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO/c1-2-7-15-13-19-16(12-14(15)6-1)8-5-10-17(19)21-18-9-3-4-11-20(18)22-23-21/h1-13H.
What are the key properties of 3-anthracen-1-yl-2,1-benzoxazole?
3-anthracen-1-yl-2,1-benzoxazole has a molecular weight of 295.34 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-1-yl-2,1-benzoxazole is sourced from PubChem (CID 141121933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).