4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one

C17H17NO2 — CID 42628248

IUPAC4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C1N=C(c2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C17H17NO2/c1-17(2,3)14-16(19)20-15(18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14H,1-3H3
InChIKeyRQACVQOLBGGUDN-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.56
Rot. Bonds1

About 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one

4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one (PubChem CID 42628248) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one
PubChem CID42628248
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C1N=C(c2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C17H17NO2/c1-17(2,3)14-16(19)20-15(18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14H,1-3H3
InChIKeyRQACVQOLBGGUDN-UHFFFAOYSA-N
XLogP3.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one (CID 42628248) is 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one is CC(C)(C)C1N=C(c2ccc3ccccc3c2)OC1=O.
What is the InChIKey of 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one?
The InChIKey is RQACVQOLBGGUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17(2,3)14-16(19)20-15(18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14H,1-3H3.
What are the key properties of 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one?
4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one has a molecular weight of 267.33 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-naphthalen-2-yl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 42628248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).