[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C26H21NO4 — CID 19665351

IUPAC[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1C
InChIInChI=1S/C26H21NO4/c1-16-13-19(14-17(2)24(16)30-18(3)28)15-23-26(29)31-25(27-23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-15H,1-3H3/b23-15-
InChIKeyOLUVRVIBAWVAHF-HAHDFKILSA-N
MW411.46 g/mol
LogP5.24
Rot. Bonds4

About [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 19665351) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID19665351
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1C
InChIInChI=1S/C26H21NO4/c1-16-13-19(14-17(2)24(16)30-18(3)28)15-23-26(29)31-25(27-23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-15H,1-3H3/b23-15-
InChIKeyOLUVRVIBAWVAHF-HAHDFKILSA-N
XLogP5.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665352
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863
[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 993853
[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 1098976
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19663928
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4518499
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 19665351) is [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is OLUVRVIBAWVAHF-HAHDFKILSA-N. The full InChI is InChI=1S/C26H21NO4/c1-16-13-19(14-17(2)24(16)30-18(3)28)15-23-26(29)31-25(27-23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-15H,1-3H3/b23-15-.
What are the key properties of [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 411.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 19665351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).