3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

C18H12N2O4 — CID 851433

IUPAC3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIInChI=1S/C18H12N2O4/c1-22-13-7-4-6-12(9-13)16-19-17(24-20-16)14-10-11-5-2-3-8-15(11)23-18(14)21/h2-10H,1H3
InChIKeyIXQVZFBJFFNKRT-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.52
Rot. Bonds3

About 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (PubChem CID 851433) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
PubChem CID851433
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIInChI=1S/C18H12N2O4/c1-22-13-7-4-6-12(9-13)16-19-17(24-20-16)14-10-11-5-2-3-8-15(11)23-18(14)21/h2-10H,1H3
InChIKeyIXQVZFBJFFNKRT-UHFFFAOYSA-N
XLogP3.52
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 70677336
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
7-methoxy-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904219
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 43519239
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904028
7-hydroxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 135686641
5-(2,4-dimethylpyrimidin-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 99821058
5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706529

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The IUPAC name of 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (CID 851433) is 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is COc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The InChIKey is IXQVZFBJFFNKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-22-13-7-4-6-12(9-13)16-19-17(24-20-16)14-10-11-5-2-3-8-15(11)23-18(14)21/h2-10H,1H3.
What are the key properties of 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one has a molecular weight of 320.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is sourced from PubChem (CID 851433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).