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

C20H17NO3 — CID 90874410

IUPACethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1C=C(c2c3ccccc3cc3ccccc23)NO1
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)18-12-17(21-24-18)19-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)19/h3-12,18,21H,2H2,1H3
InChIKeyITBVKBFLMYCQGT-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.80
Rot. Bonds3

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

ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 90874410) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID90874410
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1C=C(c2c3ccccc3cc3ccccc23)NO1
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)18-12-17(21-24-18)19-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)19/h3-12,18,21H,2H2,1H3
InChIKeyITBVKBFLMYCQGT-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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

ethyl 5-ethyl-3-(naphthalen-1-ylmethyl)-2H-1,2-oxazole-5-carboxylate
CID 90732069
ethyl 5-ethyl-3-naphthalen-2-yl-2H-1,2-oxazole-5-carboxylate
CID 90781978
Methyl 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
Methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 91561968
ethyl 5-ethyl-3-naphthalen-1-yl-2H-1,2-oxazole-5-carboxylate
CID 91611327
(3,4-Dihydrobenzo[a]anthracen-1-ylamino) acetate
CID 123474479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 90874410) is ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1C=C(c2c3ccccc3cc3ccccc23)NO1.
What is the InChIKey of ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is ITBVKBFLMYCQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-23-20(22)18-12-17(21-24-18)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 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90874410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).