ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate

C17H19NO4 — CID 68967253

IUPACethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Oc2ccc3c(c2)C(C)(C)CC3)n1
InChIInChI=1S/C17H19NO4/c1-4-20-15(19)14-10-21-16(18-14)22-12-6-5-11-7-8-17(2,3)13(11)9-12/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyJIOJNAAPBVCCIZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate

ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate (PubChem CID 68967253) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate
PubChem CID68967253
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Oc2ccc3c(c2)C(C)(C)CC3)n1
InChIInChI=1S/C17H19NO4/c1-4-20-15(19)14-10-21-16(18-14)22-12-6-5-11-7-8-17(2,3)13(11)9-12/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyJIOJNAAPBVCCIZ-UHFFFAOYSA-N
XLogP3.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate (CID 68967253) is ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(Oc2ccc3c(c2)C(C)(C)CC3)n1.
What is the InChIKey of ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate?
The InChIKey is JIOJNAAPBVCCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-20-15(19)14-10-21-16(18-14)22-12-6-5-11-7-8-17(2,3)13(11)9-12/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate?
ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dimethyl-1,2-dihydroinden-5-yl)oxy]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 68967253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).