ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate

C19H19NO3 — CID 139237405

IUPACethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H19NO3/c1-2-22-19(21)16-13-17(23-20-16)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3
InChIKeyZVNVIWUJNYNNBN-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds5

About ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 139237405) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID139237405
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H19NO3/c1-2-22-19(21)16-13-17(23-20-16)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3
InChIKeyZVNVIWUJNYNNBN-UHFFFAOYSA-N
XLogP3.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 139237405) is ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is ZVNVIWUJNYNNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-22-19(21)16-13-17(23-20-16)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3.
What are the key properties of ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzhydryl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 139237405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).