2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

C20H13NO5 — CID 5056371

IUPAC2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2)cc1
InChIInChI=1S/C20H13NO5/c1-24-14-8-6-12(7-9-14)19-21-16(20(23)26-19)10-13-11-25-17-5-3-2-4-15(17)18(13)22/h2-11H,1H3
InChIKeyNBRMSXCUBVIYET-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.15
Rot. Bonds3

About 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 5056371) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
PubChem CID5056371
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2)cc1
InChIInChI=1S/C20H13NO5/c1-24-14-8-6-12(7-9-14)19-21-16(20(23)26-19)10-13-11-25-17-5-3-2-4-15(17)18(13)22/h2-11H,1H3
InChIKeyNBRMSXCUBVIYET-UHFFFAOYSA-N
XLogP3.15
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.15
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

2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4083180
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
(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
(4Z)-2-(4-methoxyphenyl)-4-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 24561640
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
CID 20834596
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (CID 5056371) is 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NBRMSXCUBVIYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c1-24-14-8-6-12(7-9-14)19-21-16(20(23)26-19)10-13-11-25-17-5-3-2-4-15(17)18(13)22/h2-11H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 347.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5056371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).