4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one

C31H33N3O6 — CID 155513875

IUPAC4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C31H33N3O6/c1-22-17-31(36)40-29-19-26(12-13-27(22)29)38-21-24-20-34(33-32-24)15-7-5-3-2-4-6-8-16-37-25-11-9-23-10-14-30(35)39-28(23)18-25/h9-14,17-20H,2-8,15-16,21H2,1H3
InChIKeyAXRNXMJFBLRAJB-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.19
Rot. Bonds14

About 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one

4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155513875) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155513875
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C31H33N3O6/c1-22-17-31(36)40-29-19-26(12-13-27(22)29)38-21-24-20-34(33-32-24)15-7-5-3-2-4-6-8-16-37-25-11-9-23-10-14-30(35)39-28(23)18-25/h9-14,17-20H,2-8,15-16,21H2,1H3
InChIKeyAXRNXMJFBLRAJB-UHFFFAOYSA-N
XLogP6.19
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.19
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-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one (CID 155513875) is 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is AXRNXMJFBLRAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-22-17-31(36)40-29-19-26(12-13-27(22)29)38-21-24-20-34(33-32-24)15-7-5-3-2-4-6-8-16-37-25-11-9-23-10-14-30(35)39-28(23)18-25/h9-14,17-20H,2-8,15-16,21H2,1H3.
What are the key properties of 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 543.62 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155513875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).