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

C18H12N2O4 — CID 70677336

IUPAC3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
SMILESCOc1ccc(-c2nc(-c3cc4ccccc4oc3=O)no2)cc1
InChIInChI=1S/C18H12N2O4/c1-22-13-8-6-11(7-9-13)17-19-16(20-24-17)14-10-12-4-2-3-5-15(12)23-18(14)21/h2-10H,1H3
InChIKeyKNIRPUFOEGOWEQ-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.52
Rot. Bonds3

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

3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one (PubChem CID 70677336) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
PubChem CID70677336
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
SMILESCOc1ccc(-c2nc(-c3cc4ccccc4oc3=O)no2)cc1
InChIInChI=1S/C18H12N2O4/c1-22-13-8-6-11(7-9-13)17-19-16(20-24-17)14-10-12-4-2-3-5-15(12)23-18(14)21/h2-10H,1H3
InChIKeyKNIRPUFOEGOWEQ-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-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 851433
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
7-methoxy-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904219
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
5-[4-(1-benzofuran-2-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 71370304
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 11290188
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
3-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]-5-phenyl-1,2,4-oxadiazole
CID 664083

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one (CID 70677336) is 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one is COc1ccc(-c2nc(-c3cc4ccccc4oc3=O)no2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one?
The InChIKey is KNIRPUFOEGOWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-22-13-8-6-11(7-9-13)17-19-16(20-24-17)14-10-12-4-2-3-5-15(12)23-18(14)21/h2-10H,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one?
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-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-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one is sourced from PubChem (CID 70677336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).