1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone

C22H23NO2 — CID 134851611

IUPAC1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(=C2\CN=C(C(C)(C)C)O2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO2/c1-15(24)16-10-12-18(13-11-16)20(17-8-6-5-7-9-17)19-14-23-21(25-19)22(2,3)4/h5-13H,14H2,1-4H3/b20-19+
InChIKeyBBTOKIYDKLCKIX-FMQUCBEESA-N
MW333.43 g/mol
LogP5.12
Rot. Bonds3

About 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone

1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone (PubChem CID 134851611) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone
PubChem CID134851611
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(=C2\CN=C(C(C)(C)C)O2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO2/c1-15(24)16-10-12-18(13-11-16)20(17-8-6-5-7-9-17)19-14-23-21(25-19)22(2,3)4/h5-13H,14H2,1-4H3/b20-19+
InChIKeyBBTOKIYDKLCKIX-FMQUCBEESA-N
XLogP5.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone (CID 134851611) is 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone is CC(=O)c1ccc(/C(=C2\CN=C(C(C)(C)C)O2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone?
The InChIKey is BBTOKIYDKLCKIX-FMQUCBEESA-N. The full InChI is InChI=1S/C22H23NO2/c1-15(24)16-10-12-18(13-11-16)20(17-8-6-5-7-9-17)19-14-23-21(25-19)22(2,3)4/h5-13H,14H2,1-4H3/b20-19+.
What are the key properties of 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone?
1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-(2-tert-butyl-4H-1,3-oxazol-5-ylidene)-phenylmethyl]phenyl]ethanone is sourced from PubChem (CID 134851611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).