4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one

C25H21N3O6 — CID 155518078

IUPAC4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C25H21N3O6/c1-16-11-25(30)34-23-13-20(6-7-21(16)23)32-15-18-14-28(27-26-18)9-2-10-31-19-5-3-17-4-8-24(29)33-22(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyXITXHEMHIRNCCQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.85
Rot. Bonds8

About 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one

4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155518078) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155518078
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C25H21N3O6/c1-16-11-25(30)34-23-13-20(6-7-21(16)23)32-15-18-14-28(27-26-18)9-2-10-31-19-5-3-17-4-8-24(29)33-22(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyXITXHEMHIRNCCQ-UHFFFAOYSA-N
XLogP3.85
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.85
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-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one (CID 155518078) is 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is XITXHEMHIRNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16-11-25(30)34-23-13-20(6-7-21(16)23)32-15-18-14-28(27-26-18)9-2-10-31-19-5-3-17-4-8-24(29)33-22(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3.
What are the key properties of 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 459.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).