7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one

C24H19N3O6 — CID 155513298

IUPAC7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1
InChIInChI=1S/C24H19N3O6/c28-23-8-4-16-2-6-19(12-21(16)32-23)30-11-1-10-27-14-18(25-26-27)15-31-20-7-3-17-5-9-24(29)33-22(17)13-20/h2-9,12-14H,1,10-11,15H2
InChIKeyJRYGXKXEHQRMMB-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.54
Rot. Bonds8

About 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one

7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one (PubChem CID 155513298) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one
PubChem CID155513298
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1
InChIInChI=1S/C24H19N3O6/c28-23-8-4-16-2-6-19(12-21(16)32-23)30-11-1-10-27-14-18(25-26-27)15-31-20-7-3-17-5-9-24(29)33-22(17)13-20/h2-9,12-14H,1,10-11,15H2
InChIKeyJRYGXKXEHQRMMB-UHFFFAOYSA-N
XLogP3.54
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one?
The IUPAC name of 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one (CID 155513298) is 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one is O=c1ccc2ccc(OCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1.
What is the InChIKey of 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one?
The InChIKey is JRYGXKXEHQRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c28-23-8-4-16-2-6-19(12-21(16)32-23)30-11-1-10-27-14-18(25-26-27)15-31-20-7-3-17-5-9-24(29)33-22(17)13-20/h2-9,12-14H,1,10-11,15H2.
What are the key properties of 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one?
7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one has a molecular weight of 445.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 155513298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).