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

C20H15ClN2O6 — CID 1119335

IUPAC6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCOc1cc(-c2nnc(-c3cc4cc(Cl)ccc4oc3=O)o2)cc(OC)c1OC
InChIInChI=1S/C20H15ClN2O6/c1-25-15-8-11(9-16(26-2)17(15)27-3)18-22-23-19(29-18)13-7-10-6-12(21)4-5-14(10)28-20(13)24/h4-9H,1-3H3
InChIKeyUGZSPHHLPOFIQT-UHFFFAOYSA-N
MW414.80 g/mol
LogP4.19
Rot. Bonds5

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

6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 1119335) has the molecular formula C20H15ClN2O6 and a molecular weight of 414.80 g/mol. Its IUPAC name is 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID1119335
Molecular FormulaC20H15ClN2O6
Molecular Weight414.80 g/mol
Exact Mass414.06
IUPAC Name6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCOc1cc(-c2nnc(-c3cc4cc(Cl)ccc4oc3=O)o2)cc(OC)c1OC
InChIInChI=1S/C20H15ClN2O6/c1-25-15-8-11(9-16(26-2)17(15)27-3)18-22-23-19(29-18)13-7-10-6-12(21)4-5-14(10)28-20(13)24/h4-9H,1-3H3
InChIKeyUGZSPHHLPOFIQT-UHFFFAOYSA-N
XLogP4.19
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 1119335) is 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is COc1cc(-c2nnc(-c3cc4cc(Cl)ccc4oc3=O)o2)cc(OC)c1OC.
What is the InChIKey of 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is UGZSPHHLPOFIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6/c1-25-15-8-11(9-16(26-2)17(15)27-3)18-22-23-19(29-18)13-7-10-6-12(21)4-5-14(10)28-20(13)24/h4-9H,1-3H3.
What are the key properties of 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 414.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 1119335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).