3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one

C20H16N2O6 — CID 21239652

IUPAC3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1ccc(-c2nnc(-c3cc4cccc(OC)c4oc3=O)o2)cc1OC
InChIInChI=1S/C20H16N2O6/c1-24-14-8-7-12(10-16(14)26-3)18-21-22-19(28-18)13-9-11-5-4-6-15(25-2)17(11)27-20(13)23/h4-10H,1-3H3
InChIKeyXDFRCHPMGMPDRW-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.54
Rot. Bonds5

About 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one

3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one (PubChem CID 21239652) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
PubChem CID21239652
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1ccc(-c2nnc(-c3cc4cccc(OC)c4oc3=O)o2)cc1OC
InChIInChI=1S/C20H16N2O6/c1-24-14-8-7-12(10-16(14)26-3)18-21-22-19(28-18)13-9-11-5-4-6-15(25-2)17(11)27-20(13)23/h4-10H,1-3H3
InChIKeyXDFRCHPMGMPDRW-UHFFFAOYSA-N
XLogP3.54
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 1119347
8-methoxy-3-phenylchromen-2-one
CID 2195449
8-methoxy-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 60615748
5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroinden-2-one
CID 168858157
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3139713
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 1119335
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
2-(4-fluorophenyl)-5-(8-methoxy-2-methylquinolin-3-yl)-1,3,4-oxadiazole
CID 99962716
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one (CID 21239652) is 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one is COc1ccc(-c2nnc(-c3cc4cccc(OC)c4oc3=O)o2)cc1OC.
What is the InChIKey of 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The InChIKey is XDFRCHPMGMPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-24-14-8-7-12(10-16(14)26-3)18-21-22-19(28-18)13-9-11-5-4-6-15(25-2)17(11)27-20(13)23/h4-10H,1-3H3.
What are the key properties of 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one has a molecular weight of 380.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 21239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).