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

C16H12N2O4 — CID 5060859

IUPAC2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2cccc(C=C3N=C(C)OC3=O)c2)C(=O)O1
InChIInChI=1S/C16H12N2O4/c1-9-17-13(15(19)21-9)7-11-4-3-5-12(6-11)8-14-16(20)22-10(2)18-14/h3-8H,1-2H3
InChIKeyFXTGMQNYXFBIQK-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.32
Rot. Bonds2

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

2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5060859) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5060859
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2cccc(C=C3N=C(C)OC3=O)c2)C(=O)O1
InChIInChI=1S/C16H12N2O4/c1-9-17-13(15(19)21-9)7-11-4-3-5-12(6-11)8-14-16(20)22-10(2)18-14/h3-8H,1-2H3
InChIKeyFXTGMQNYXFBIQK-UHFFFAOYSA-N
XLogP2.32
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4E)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 121002509
2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 85256405
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 832356
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 142723384
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one (CID 5060859) is 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one is CC1=NC(=Cc2cccc(C=C3N=C(C)OC3=O)c2)C(=O)O1.
What is the InChIKey of 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is FXTGMQNYXFBIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-9-17-13(15(19)21-9)7-11-4-3-5-12(6-11)8-14-16(20)22-10(2)18-14/h3-8H,1-2H3.
What are the key properties of 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one?
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 296.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5060859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).