[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate

C24H23NO4 — CID 123468850

IUPAC[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate
SMILESC=C(C(=O)C(CC)OC(=O)C(c1ccccc1)c1ccccc1)c1cc(C)on1
InChIInChI=1S/C24H23NO4/c1-4-21(23(26)17(3)20-15-16(2)29-25-20)28-24(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21-22H,3-4H2,1-2H3
InChIKeyRCFOVXOYRMMVPC-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.72
Rot. Bonds8

About [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate

[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate (PubChem CID 123468850) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate
PubChem CID123468850
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate
SMILESC=C(C(=O)C(CC)OC(=O)C(c1ccccc1)c1ccccc1)c1cc(C)on1
InChIInChI=1S/C24H23NO4/c1-4-21(23(26)17(3)20-15-16(2)29-25-20)28-24(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21-22H,3-4H2,1-2H3
InChIKeyRCFOVXOYRMMVPC-UHFFFAOYSA-N
XLogP4.72
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate
CID 155149412
methyl (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-phenylacetate
CID 44542358
(2R)-2-(2,2-diphenylacetyl)oxypentanoic acid
CID 66664989
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16571886
N-(2-chloro-2-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113271445
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 114311175
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-(3,3-diphenylpropoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 155149410
1-(diethylamino)ethyl 2,2-diphenylacetate
CID 23615531

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate?
The IUPAC name of [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate (CID 123468850) is [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate.
What is the SMILES notation for [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate?
The canonical SMILES for [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate is C=C(C(=O)C(CC)OC(=O)C(c1ccccc1)c1ccccc1)c1cc(C)on1.
What is the InChIKey of [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate?
The InChIKey is RCFOVXOYRMMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-21(23(26)17(3)20-15-16(2)29-25-20)28-24(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21-22H,3-4H2,1-2H3.
What are the key properties of [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate?
[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate has a molecular weight of 389.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate is sourced from PubChem (CID 123468850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).