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

C26H23N3O6 — CID 155517722

IUPAC4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C26H23N3O6/c1-17-12-26(31)35-24-14-21(7-8-22(17)24)33-16-19-15-29(28-27-19)10-2-3-11-32-20-6-4-18-5-9-25(30)34-23(18)13-20/h4-9,12-15H,2-3,10-11,16H2,1H3
InChIKeyCRQJIBCBTZTSOY-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.24
Rot. Bonds9

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

4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155517722) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155517722
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C26H23N3O6/c1-17-12-26(31)35-24-14-21(7-8-22(17)24)33-16-19-15-29(28-27-19)10-2-3-11-32-20-6-4-18-5-9-25(30)34-23(18)13-20/h4-9,12-15H,2-3,10-11,16H2,1H3
InChIKeyCRQJIBCBTZTSOY-UHFFFAOYSA-N
XLogP4.24
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.24
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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Related Compounds

4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
3-Hydroxy-2-(hydroxymethyl)-6-methyl-1-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propyl]pyridin-4-one
CID 141753553
Tyrosinase-IN-5
CID 163408785
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
2-[1-(2-Oxochromen-3-yl)triazol-4-yl]ethyl 2-(4-methoxyphenyl)acetate
CID 44142355
(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231977
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one (CID 155517722) is 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is CRQJIBCBTZTSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-17-12-26(31)35-24-14-21(7-8-22(17)24)33-16-19-15-29(28-27-19)10-2-3-11-32-20-6-4-18-5-9-25(30)34-23(18)13-20/h4-9,12-15H,2-3,10-11,16H2,1H3.
What are the key properties of 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 473.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155517722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).