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

C22H21NO6 — CID 4860019

IUPAC7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c(OC)c1
InChIInChI=1S/C22H21NO6/c1-13-8-22(24)28-21-11-15(5-6-17(13)21)27-12-16-9-19(23-29-16)18-7-4-14(25-2)10-20(18)26-3/h4-8,10-11,16H,9,12H2,1-3H3
InChIKeyKWSUHWVBKGMFSX-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.69
Rot. Bonds6

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

7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one (PubChem CID 4860019) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one
PubChem CID4860019
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c(OC)c1
InChIInChI=1S/C22H21NO6/c1-13-8-22(24)28-21-11-15(5-6-17(13)21)27-12-16-9-19(23-29-16)18-7-4-14(25-2)10-20(18)26-3/h4-8,10-11,16H,9,12H2,1-3H3
InChIKeyKWSUHWVBKGMFSX-UHFFFAOYSA-N
XLogP3.69
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.69
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]-4-methylchromen-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]-4-methylchromen-2-one?
The IUPAC name of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one (CID 4860019) is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one is COc1ccc(C2=NOC(COc3ccc4c(C)cc(=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]-4-methylchromen-2-one?
The InChIKey is KWSUHWVBKGMFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-8-22(24)28-21-11-15(5-6-17(13)21)27-12-16-9-19(23-29-16)18-7-4-14(25-2)10-20(18)26-3/h4-8,10-11,16H,9,12H2,1-3H3.
What are the key properties of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one?
7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 395.41 g/mol, XLogP of 3.69, 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]-4-methylchromen-2-one is sourced from PubChem (CID 4860019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).