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

C20H17NO4 — CID 2815899

IUPAC4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12
InChIInChI=1S/C20H17NO4/c1-13-9-20(22)24-19-11-15(7-8-17(13)19)23-12-16-10-18(21-25-16)14-5-3-2-4-6-14/h2-9,11,16H,10,12H2,1H3
InChIKeyVMRUSQJJHDHSOO-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.67
Rot. Bonds4

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

4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one (PubChem CID 2815899) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one
PubChem CID2815899
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12
InChIInChI=1S/C20H17NO4/c1-13-9-20(22)24-19-11-15(7-8-17(13)19)23-12-16-10-18(21-25-16)14-5-3-2-4-6-14/h2-9,11,16H,10,12H2,1H3
InChIKeyVMRUSQJJHDHSOO-UHFFFAOYSA-N
XLogP3.67
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one (CID 2815899) is 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12.
What is the InChIKey of 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one?
The InChIKey is VMRUSQJJHDHSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13-9-20(22)24-19-11-15(7-8-17(13)19)23-12-16-10-18(21-25-16)14-5-3-2-4-6-14/h2-9,11,16H,10,12H2,1H3.
What are the key properties of 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one?
4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one has a molecular weight of 335.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 2815899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).