[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate

C26H19NO5 — CID 2279228

IUPAC[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C26H19NO5/c1-30-21-14-12-19(13-15-21)25(28)31-23-10-6-5-9-20(23)17-22-26(29)32-24(27-22)16-11-18-7-3-2-4-8-18/h2-17H,1H3/b16-11+,22-17-
InChIKeyLLVQHHJRMFUPEC-MWDILFQUSA-N
MW425.44 g/mol
LogP4.92
Rot. Bonds6

About [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate

[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 2279228) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID2279228
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C26H19NO5/c1-30-21-14-12-19(13-15-21)25(28)31-23-10-6-5-9-20(23)17-22-26(29)32-24(27-22)16-11-18-7-3-2-4-8-18/h2-17H,1H3/b16-11+,22-17-
InChIKeyLLVQHHJRMFUPEC-MWDILFQUSA-N
XLogP4.92
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate with MolForge

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Related Compounds

4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5218050
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6367904
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
2-(2-phenylethenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5017538

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate (CID 2279228) is [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1.
What is the InChIKey of [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is LLVQHHJRMFUPEC-MWDILFQUSA-N. The full InChI is InChI=1S/C26H19NO5/c1-30-21-14-12-19(13-15-21)25(28)31-23-10-6-5-9-20(23)17-22-26(29)32-24(27-22)16-11-18-7-3-2-4-8-18/h2-17H,1H3/b16-11+,22-17-.
What are the key properties of [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 425.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 2279228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).