4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione

C23H18N2O5 — CID 173326117

IUPAC4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C=C2NC(=O)OC2=O)cc1
InChIInChI=1S/C23H18N2O5/c1-14-18(24-21(29-14)17-5-3-2-4-6-17)11-12-20(26)16-9-7-15(8-10-16)13-19-22(27)30-23(28)25-19/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyHXFPVFUMLWKNNY-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.07
Rot. Bonds6

About 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione

4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione (PubChem CID 173326117) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione
PubChem CID173326117
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione
SMILESCc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C=C2NC(=O)OC2=O)cc1
InChIInChI=1S/C23H18N2O5/c1-14-18(24-21(29-14)17-5-3-2-4-6-17)11-12-20(26)16-9-7-15(8-10-16)13-19-22(27)30-23(28)25-19/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyHXFPVFUMLWKNNY-UHFFFAOYSA-N
XLogP4.07
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,4-dione
CID 54068121
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 177384837
5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54503212
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione
CID 158986644
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194
carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 174880221
methyl 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoylamino]benzoate
CID 110650660
4-[3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enylidene]-1,3-oxazolidine-2,5-dione
CID 173242283
tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
CID 142189302
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione?
The IUPAC name of 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione (CID 173326117) is 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione is Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C=C2NC(=O)OC2=O)cc1.
What is the InChIKey of 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione?
The InChIKey is HXFPVFUMLWKNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-14-18(24-21(29-14)17-5-3-2-4-6-17)11-12-20(26)16-9-7-15(8-10-16)13-19-22(27)30-23(28)25-19/h2-10,13H,11-12H2,1H3,(H,25,28).
What are the key properties of 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione?
4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione has a molecular weight of 402.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 173326117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).