2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one

C13H13NO3 — CID 6488949

IUPAC2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=C(C)C)C(=O)O2)cc1
InChIInChI=1S/C13H13NO3/c1-8(2)11-13(15)17-12(14-11)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3
InChIKeyGWUGCNVXACUCGN-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one

2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one (PubChem CID 6488949) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
PubChem CID6488949
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=C(C)C)C(=O)O2)cc1
InChIInChI=1S/C13H13NO3/c1-8(2)11-13(15)17-12(14-11)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3
InChIKeyGWUGCNVXACUCGN-UHFFFAOYSA-N
XLogP2.29
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488951
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
CID 20834596
(4Z)-4-[(5-chlorothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 17478121
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one (CID 6488949) is 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one is COc1ccc(C2=NC(=C(C)C)C(=O)O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one?
The InChIKey is GWUGCNVXACUCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)11-13(15)17-12(14-11)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one?
2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one is sourced from PubChem (CID 6488949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).