[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

C22H21NO4 — CID 1098976

IUPAC[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(C)cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1C
InChIInChI=1S/C22H21NO4/c1-5-19(24)26-20-14(3)10-16(11-15(20)4)12-18-22(25)27-21(23-18)17-8-6-13(2)7-9-17/h6-12H,5H2,1-4H3/b18-12+
InChIKeyRGHYSFMYIDMGEI-LDADJPATSA-N
MW363.41 g/mol
LogP4.27
Rot. Bonds4

About [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 1098976) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID1098976
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(C)cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1C
InChIInChI=1S/C22H21NO4/c1-5-19(24)26-20-14(3)10-16(11-15(20)4)12-18-22(25)27-21(23-18)17-8-6-13(2)7-9-17/h6-12H,5H2,1-4H3/b18-12+
InChIKeyRGHYSFMYIDMGEI-LDADJPATSA-N
XLogP4.27
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.27
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)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665352
[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)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate
CID 19672634
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
CID 19674083
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667343
[4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665311
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 1098976) is [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(C)cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is RGHYSFMYIDMGEI-LDADJPATSA-N. The full InChI is InChI=1S/C22H21NO4/c1-5-19(24)26-20-14(3)10-16(11-15(20)4)12-18-22(25)27-21(23-18)17-8-6-13(2)7-9-17/h6-12H,5H2,1-4H3/b18-12+.
What are the key properties of [2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 363.41 g/mol, XLogP of 4.27, 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-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 1098976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).