6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one

C19H12ClNO4 — CID 118709877

IUPAC6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cc(-c4cccc(Cl)c4)no3)ccc2o1
InChIInChI=1S/C19H12ClNO4/c20-14-3-1-2-12(8-14)17-10-16(25-21-17)11-23-15-5-6-18-13(9-15)4-7-19(22)24-18/h1-10H,11H2
InChIKeyXOCWGWWXAVCRRI-UHFFFAOYSA-N
MW353.76 g/mol
LogP4.68
Rot. Bonds4

About 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one

6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one (PubChem CID 118709877) has the molecular formula C19H12ClNO4 and a molecular weight of 353.76 g/mol. Its IUPAC name is 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one
PubChem CID118709877
Molecular FormulaC19H12ClNO4
Molecular Weight353.76 g/mol
Exact Mass353.05
IUPAC Name6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cc(-c4cccc(Cl)c4)no3)ccc2o1
InChIInChI=1S/C19H12ClNO4/c20-14-3-1-2-12(8-14)17-10-16(25-21-17)11-23-15-5-6-18-13(9-15)4-7-19(22)24-18/h1-10H,11H2
InChIKeyXOCWGWWXAVCRRI-UHFFFAOYSA-N
XLogP4.68
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 54.68
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 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one (CID 118709877) is 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one is O=c1ccc2cc(OCc3cc(-c4cccc(Cl)c4)no3)ccc2o1.
What is the InChIKey of 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The InChIKey is XOCWGWWXAVCRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO4/c20-14-3-1-2-12(8-14)17-10-16(25-21-17)11-23-15-5-6-18-13(9-15)4-7-19(22)24-18/h1-10H,11H2.
What are the key properties of 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one?
6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one has a molecular weight of 353.76 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).