2-anthracen-1-yl-4,5-dihydro-1,3-oxazole

C17H13NO — CID 22999524

IUPAC2-anthracen-1-yl-4,5-dihydro-1,3-oxazole
SMILESc1ccc2cc3c(C4=NCCO4)cccc3cc2c1
InChIInChI=1S/C17H13NO/c1-2-5-13-11-16-14(10-12(13)4-1)6-3-7-15(16)17-18-8-9-19-17/h1-7,10-11H,8-9H2
InChIKeyRLILXMBDKHVMNH-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.77
Rot. Bonds1

About 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole

2-anthracen-1-yl-4,5-dihydro-1,3-oxazole (PubChem CID 22999524) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-anthracen-1-yl-4,5-dihydro-1,3-oxazole
PubChem CID22999524
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name2-anthracen-1-yl-4,5-dihydro-1,3-oxazole
SMILESc1ccc2cc3c(C4=NCCO4)cccc3cc2c1
InChIInChI=1S/C17H13NO/c1-2-5-13-11-16-14(10-12(13)4-1)6-3-7-15(16)17-18-8-9-19-17/h1-7,10-11H,8-9H2
InChIKeyRLILXMBDKHVMNH-UHFFFAOYSA-N
XLogP3.77
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole (CID 22999524) is 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole is c1ccc2cc3c(C4=NCCO4)cccc3cc2c1.
What is the InChIKey of 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is RLILXMBDKHVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c1-2-5-13-11-16-14(10-12(13)4-1)6-3-7-15(16)17-18-8-9-19-17/h1-7,10-11H,8-9H2.
What are the key properties of 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole?
2-anthracen-1-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 247.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-1-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 22999524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).