[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

C22H17NO8 — CID 3272863

IUPAC[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H17NO8/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)9-17-22(27)31-21(23-17)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeySGDSUOBLQGXIAW-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.81
Rot. Bonds5

About [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 3272863) has the molecular formula C22H17NO8 and a molecular weight of 423.38 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID3272863
Molecular FormulaC22H17NO8
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC Name[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H17NO8/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)9-17-22(27)31-21(23-17)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeySGDSUOBLQGXIAW-UHFFFAOYSA-N
XLogP2.81
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351
[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
[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 19672584
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
CID 91256211
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
[2-acetyloxy-4-[(Z)-[2-(3,4-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6065342
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (CID 3272863) is [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is SGDSUOBLQGXIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO8/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)9-17-22(27)31-21(23-17)16-7-5-4-6-8-16/h4-11H,1-3H3.
What are the key properties of [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 423.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 3272863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).