7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one

C21H19NO6 — CID 134155547

IUPAC7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)c(OC)c1
InChIInChI=1S/C21H19NO6/c1-24-14-6-7-17(20(10-14)25-2)18-9-16(28-22-18)12-26-15-5-3-13-4-8-21(23)27-19(13)11-15/h3-8,10-11,16H,9,12H2,1-2H3
InChIKeyNKXIWRTVOUYGBK-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.38
Rot. Bonds6

About 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one

7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one (PubChem CID 134155547) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
PubChem CID134155547
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)c(OC)c1
InChIInChI=1S/C21H19NO6/c1-24-14-6-7-17(20(10-14)25-2)18-9-16(28-22-18)12-26-15-5-3-13-4-8-21(23)27-19(13)11-15/h3-8,10-11,16H,9,12H2,1-2H3
InChIKeyNKXIWRTVOUYGBK-UHFFFAOYSA-N
XLogP3.38
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one (CID 134155547) is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one is COc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)c(OC)c1.
What is the InChIKey of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The InChIKey is NKXIWRTVOUYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-24-14-6-7-17(20(10-14)25-2)18-9-16(28-22-18)12-26-15-5-3-13-4-8-21(23)27-19(13)11-15/h3-8,10-11,16H,9,12H2,1-2H3.
What are the key properties of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one has a molecular weight of 381.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 134155547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).