4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one

C28H27N3O6 — CID 155534259

IUPAC4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C28H27N3O6/c1-19-14-28(33)37-26-16-23(9-10-24(19)26)35-18-21-17-31(30-29-21)12-4-2-3-5-13-34-22-8-6-20-7-11-27(32)36-25(20)15-22/h6-11,14-17H,2-5,12-13,18H2,1H3
InChIKeyUSIKQFJOLNIPFO-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.02
Rot. Bonds11

About 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one

4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155534259) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155534259
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C28H27N3O6/c1-19-14-28(33)37-26-16-23(9-10-24(19)26)35-18-21-17-31(30-29-21)12-4-2-3-5-13-34-22-8-6-20-7-11-27(32)36-25(20)15-22/h6-11,14-17H,2-5,12-13,18H2,1H3
InChIKeyUSIKQFJOLNIPFO-UHFFFAOYSA-N
XLogP5.02
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.02
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 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one (CID 155534259) is 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is USIKQFJOLNIPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-19-14-28(33)37-26-16-23(9-10-24(19)26)35-18-21-17-31(30-29-21)12-4-2-3-5-13-34-22-8-6-20-7-11-27(32)36-25(20)15-22/h6-11,14-17H,2-5,12-13,18H2,1H3.
What are the key properties of 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 501.54 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155534259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).