tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate

C21H21NO3 — CID 138972605

IUPACtert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/C(c2ccccc2)=NOC1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)24-18(23)14-17-19(15-10-6-4-7-11-15)22-25-20(17)16-12-8-5-9-13-16/h4-14,20H,1-3H3/b17-14-
InChIKeyWSJNZQPOLQTFQO-VKAVYKQESA-N
MW335.40 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate

tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate (PubChem CID 138972605) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate
PubChem CID138972605
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nametert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/C(c2ccccc2)=NOC1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)24-18(23)14-17-19(15-10-6-4-7-11-15)22-25-20(17)16-12-8-5-9-13-16/h4-14,20H,1-3H3/b17-14-
InChIKeyWSJNZQPOLQTFQO-VKAVYKQESA-N
XLogP4.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-(3,5-diphenyl-1,2-oxazol-4-ylidene)hydroxylamine
CID 135778341
ethyl (2Z)-2-(3-cyclohexyl-5-phenyl-1,2-oxazol-4-ylidene)acetate
CID 138970648
tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
CID 15669798
tert-butyl 3,5-diphenyl-3H-1,2-oxazole-2-carboxylate
CID 135031330
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate?
The IUPAC name of tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate (CID 138972605) is tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate.
What is the SMILES notation for tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate?
The canonical SMILES for tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate is CC(C)(C)OC(=O)/C=C1/C(c2ccccc2)=NOC1c1ccccc1.
What is the InChIKey of tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate?
The InChIKey is WSJNZQPOLQTFQO-VKAVYKQESA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)24-18(23)14-17-19(15-10-6-4-7-11-15)22-25-20(17)16-12-8-5-9-13-16/h4-14,20H,1-3H3/b17-14-.
What are the key properties of tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate?
tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate has a molecular weight of 335.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate is sourced from PubChem (CID 138972605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).