4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one

C40H28N6O6 — CID 127036883

IUPAC4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
SMILESO=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1
InChIInChI=1S/C40H28N6O6/c47-37-17-27(35-15-9-25-5-1-3-7-33(25)39(35)51-37)19-45-21-29(41-43-45)23-49-31-11-13-32(14-12-31)50-24-30-22-46(44-42-30)20-28-18-38(48)52-40-34-8-4-2-6-26(34)10-16-36(28)40/h1-18,21-22H,19-20,23-24H2
InChIKeyMWYBZFCFCBVZIA-UHFFFAOYSA-N
MW688.70 g/mol
LogP6.64
Rot. Bonds10

About 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one

4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one (PubChem CID 127036883) has the molecular formula C40H28N6O6 and a molecular weight of 688.70 g/mol. Its IUPAC name is 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
PubChem CID127036883
Molecular FormulaC40H28N6O6
Molecular Weight688.70 g/mol
Exact Mass688.21
IUPAC Name4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
SMILESO=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1
InChIInChI=1S/C40H28N6O6/c47-37-17-27(35-15-9-25-5-1-3-7-33(25)39(35)51-37)19-45-21-29(41-43-45)23-49-31-11-13-32(14-12-31)50-24-30-22-46(44-42-30)20-28-18-38(48)52-40-34-8-4-2-6-26(34)10-16-36(28)40/h1-18,21-22H,19-20,23-24H2
InChIKeyMWYBZFCFCBVZIA-UHFFFAOYSA-N
XLogP6.64
TPSA140.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one (CID 127036883) is 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one is O=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The InChIKey is MWYBZFCFCBVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6O6/c47-37-17-27(35-15-9-25-5-1-3-7-33(25)39(35)51-37)19-45-21-29(41-43-45)23-49-31-11-13-32(14-12-31)50-24-30-22-46(44-42-30)20-28-18-38(48)52-40-34-8-4-2-6-26(34)10-16-36(28)40/h1-18,21-22H,19-20,23-24H2.
What are the key properties of 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one has a molecular weight of 688.70 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[1-[(2-oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one is sourced from PubChem (CID 127036883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).