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

C20H17NO5 — CID 134132414

IUPAC7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)cc1
InChIInChI=1S/C20H17NO5/c1-23-15-6-2-13(3-7-15)18-10-17(26-21-18)12-24-16-8-4-14-5-9-20(22)25-19(14)11-16/h2-9,11,17H,10,12H2,1H3
InChIKeyBLKOHKZEMSYNQD-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.37
Rot. Bonds5

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

7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one (PubChem CID 134132414) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
PubChem CID134132414
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one
SMILESCOc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)cc1
InChIInChI=1S/C20H17NO5/c1-23-15-6-2-13(3-7-15)18-10-17(26-21-18)12-24-16-8-4-14-5-9-20(22)25-19(14)11-16/h2-9,11,17H,10,12H2,1H3
InChIKeyBLKOHKZEMSYNQD-UHFFFAOYSA-N
XLogP3.37
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one (CID 134132414) is 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one is COc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)cc1.
What is the InChIKey of 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
The InChIKey is BLKOHKZEMSYNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-23-15-6-2-13(3-7-15)18-10-17(26-21-18)12-24-16-8-4-14-5-9-20(22)25-19(14)11-16/h2-9,11,17H,10,12H2,1H3.
What are the key properties of 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one?
7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one has a molecular weight of 351.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 134132414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).