phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate

C24H17NO3 — CID 71424995

IUPACphenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Oc1ccccc1)C1CC(c2c3ccccc3cc3ccccc23)=NO1
InChIInChI=1S/C24H17NO3/c26-24(27-18-10-2-1-3-11-18)22-15-21(25-28-22)23-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)23/h1-14,22H,15H2
InChIKeyLCFHJQKQTYLLSP-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.09
Rot. Bonds3

About phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate

phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 71424995) has the molecular formula C24H17NO3 and a molecular weight of 367.40 g/mol. Its IUPAC name is phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID71424995
Molecular FormulaC24H17NO3
Molecular Weight367.40 g/mol
Exact Mass367.12
IUPAC Namephenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Oc1ccccc1)C1CC(c2c3ccccc3cc3ccccc23)=NO1
InChIInChI=1S/C24H17NO3/c26-24(27-18-10-2-1-3-11-18)22-15-21(25-28-22)23-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)23/h1-14,22H,15H2
InChIKeyLCFHJQKQTYLLSP-UHFFFAOYSA-N
XLogP5.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 71424995) is phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(Oc1ccccc1)C1CC(c2c3ccccc3cc3ccccc23)=NO1.
What is the InChIKey of phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is LCFHJQKQTYLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO3/c26-24(27-18-10-2-1-3-11-18)22-15-21(25-28-22)23-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)23/h1-14,22H,15H2.
What are the key properties of phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-anthracen-9-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 71424995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).