6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

C19H13BrN2O5 — CID 20904266

IUPAC6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1ccc(-c2noc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1OC
InChIInChI=1S/C19H13BrN2O5/c1-24-15-5-3-10(9-16(15)25-2)17-21-18(27-22-17)13-8-11-7-12(20)4-6-14(11)26-19(13)23/h3-9H,1-2H3
InChIKeyITXIZSYYROCHLR-UHFFFAOYSA-N
MW429.23 g/mol
LogP4.29
Rot. Bonds4

About 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (PubChem CID 20904266) has the molecular formula C19H13BrN2O5 and a molecular weight of 429.23 g/mol. Its IUPAC name is 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
PubChem CID20904266
Molecular FormulaC19H13BrN2O5
Molecular Weight429.23 g/mol
Exact Mass428.00
IUPAC Name6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1ccc(-c2noc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1OC
InChIInChI=1S/C19H13BrN2O5/c1-24-15-5-3-10(9-16(15)25-2)17-21-18(27-22-17)13-8-11-7-12(20)4-6-14(11)26-19(13)23/h3-9H,1-2H3
InChIKeyITXIZSYYROCHLR-UHFFFAOYSA-N
XLogP4.29
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 22310249
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 851433
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 70677336
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
2-amino-6-bromo-3-(3,4-dimethoxyphenyl)chromen-4-one
CID 12710979
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
4-(6-bromo-2-oxochromen-3-yl)benzoic acid
CID 907410
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (CID 20904266) is 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is COc1ccc(-c2noc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1OC.
What is the InChIKey of 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The InChIKey is ITXIZSYYROCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O5/c1-24-15-5-3-10(9-16(15)25-2)17-21-18(27-22-17)13-8-11-7-12(20)4-6-14(11)26-19(13)23/h3-9H,1-2H3.
What are the key properties of 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one has a molecular weight of 429.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is sourced from PubChem (CID 20904266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).