2-anthracen-9-yl-1,3-benzoxazole

C21H13NO — CID 59439667

IUPAC2-anthracen-9-yl-1,3-benzoxazole
SMILESc1ccc2c(-c3nc4ccccc4o3)c3ccccc3cc2c1
InChIInChI=1S/C21H13NO/c1-3-9-16-14(7-1)13-15-8-2-4-10-17(15)20(16)21-22-18-11-5-6-12-19(18)23-21/h1-13H
InChIKeyLYCAWMBDOPALFM-UHFFFAOYSA-N
MW295.34 g/mol
LogP5.80
Rot. Bonds1

About 2-anthracen-9-yl-1,3-benzoxazole

2-anthracen-9-yl-1,3-benzoxazole (PubChem CID 59439667) has the molecular formula C21H13NO and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-anthracen-9-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-anthracen-9-yl-1,3-benzoxazole
PubChem CID59439667
Molecular FormulaC21H13NO
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name2-anthracen-9-yl-1,3-benzoxazole
SMILESc1ccc2c(-c3nc4ccccc4o3)c3ccccc3cc2c1
InChIInChI=1S/C21H13NO/c1-3-9-16-14(7-1)13-15-8-2-4-10-17(15)20(16)21-22-18-11-5-6-12-19(18)23-21/h1-13H
InChIKeyLYCAWMBDOPALFM-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

2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
2-(1-benzofuran-2-yl)-1,3-benzoxazole
CID 9323121
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 156561959
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411806
2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole
CID 123861741
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
CID 11129738
2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
CID 58963337

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-1,3-benzoxazole?
The IUPAC name of 2-anthracen-9-yl-1,3-benzoxazole (CID 59439667) is 2-anthracen-9-yl-1,3-benzoxazole.
What is the SMILES notation for 2-anthracen-9-yl-1,3-benzoxazole?
The canonical SMILES for 2-anthracen-9-yl-1,3-benzoxazole is c1ccc2c(-c3nc4ccccc4o3)c3ccccc3cc2c1.
What is the InChIKey of 2-anthracen-9-yl-1,3-benzoxazole?
The InChIKey is LYCAWMBDOPALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO/c1-3-9-16-14(7-1)13-15-8-2-4-10-17(15)20(16)21-22-18-11-5-6-12-19(18)23-21/h1-13H.
What are the key properties of 2-anthracen-9-yl-1,3-benzoxazole?
2-anthracen-9-yl-1,3-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 2-anthracen-9-yl-1,3-benzoxazole is sourced from PubChem (CID 59439667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).