7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one

C23H24N4O5 — CID 127050701

IUPAC7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nnc(Nc4cc(OC)ccc4OC)o3)c(=O)oc2c1
InChIInChI=1S/C23H24N4O5/c1-5-27(6-2)15-8-7-14-11-17(22(28)31-20(14)12-15)21-25-26-23(32-21)24-18-13-16(29-3)9-10-19(18)30-4/h7-13H,5-6H2,1-4H3,(H,24,26)
InChIKeyVGKFNZREJPXKJW-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.45
Rot. Bonds8

About 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one

7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 127050701) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID127050701
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nnc(Nc4cc(OC)ccc4OC)o3)c(=O)oc2c1
InChIInChI=1S/C23H24N4O5/c1-5-27(6-2)15-8-7-14-11-17(22(28)31-20(14)12-15)21-25-26-23(32-21)24-18-13-16(29-3)9-10-19(18)30-4/h7-13H,5-6H2,1-4H3,(H,24,26)
InChIKeyVGKFNZREJPXKJW-UHFFFAOYSA-N
XLogP4.45
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 127050701) is 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one is CCN(CC)c1ccc2cc(-c3nnc(Nc4cc(OC)ccc4OC)o3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is VGKFNZREJPXKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-5-27(6-2)15-8-7-14-11-17(22(28)31-20(14)12-15)21-25-26-23(32-21)24-18-13-16(29-3)9-10-19(18)30-4/h7-13H,5-6H2,1-4H3,(H,24,26).
What are the key properties of 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one?
7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 436.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[5-(2,5-dimethoxyanilino)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 127050701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).