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

C20H17NO3 — CID 91527948

IUPACethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(c2c3ccccc3cc3ccccc23)ON1
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)17-12-18(24-21-17)19-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)19/h3-12,18,21H,2H2,1H3
InChIKeyUBLFNJPBRBHIKW-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.02
Rot. Bonds3

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

ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 91527948) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID91527948
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(c2c3ccccc3cc3ccccc23)ON1
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)17-12-18(24-21-17)19-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)19/h3-12,18,21H,2H2,1H3
InChIKeyUBLFNJPBRBHIKW-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(2-naphthylmethylene)-2-phenyl-oxazol-5-one
CID 5387547
naphthalen-2-ylmethyl (Z)-3-amino-3-(4-methoxyoxan-4-yl)prop-2-enoate
CID 9884410
5(4H)-Oxazolone, 4-(2-naphthalenylmethylene)-2-phenyl-
CID 361429
ethyl 5-(4-fluorophenyl)-5-phenyl-2H-1,2-oxazole-3-carboxylate
CID 57259651
4-[(4-methyl-1-naphthyl)methylene]-2-phenyl-1,3-oxazol-5(4H)-one
CID 903914
(4Z)-2-(2-methylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5(4H)-one
CID 5285041
Naphthalen-2-ylmethyl 3-amino-3-(4-methoxyoxan-4-yl)prop-2-enoate
CID 85059853
(4E)-4-[(4-Methylphenyl)methylidene]-2-(naphthalen-1-YL)-4,5-dihydro-1,3-oxazol-5-one
CID 867069
(4E)-2-(Naphthalen-1-YL)-4-{[4-(propan-2-YL)phenyl]methylidene}-4,5-dihydro-1,3-oxazol-5-one
CID 1918130
2-(4-methylphenyl)-4-(2-naphthylmethylene)-1,3-oxazol-5(4H)-one
CID 5285040
(4Z)-2-(3,4-Dimethylphenyl)-4-[(naphthalen-1-YL)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 5873784
(4Z)-2-(4-Butylphenyl)-4-[(naphthalen-1-YL)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 5966069

Frequently Asked Questions

What is the IUPAC name of ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate (CID 91527948) is ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=CC(c2c3ccccc3cc3ccccc23)ON1.
What is the InChIKey of ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is UBLFNJPBRBHIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-23-20(22)17-12-18(24-21-17)19-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)19/h3-12,18,21H,2H2,1H3.
What are the key properties of ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 91527948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).