6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one

C20H16BrN3O4 — CID 127034980

IUPAC6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(Br)cc34)nn2)cc1
InChIInChI=1S/C20H16BrN3O4/c1-26-16-3-5-17(6-4-16)27-12-15-11-24(23-22-15)10-13-8-20(25)28-19-7-2-14(21)9-18(13)19/h2-9,11H,10,12H2,1H3
InChIKeySFHOXYYTCYMLPU-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.78
Rot. Bonds6

About 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one

6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one (PubChem CID 127034980) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
PubChem CID127034980
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(Br)cc34)nn2)cc1
InChIInChI=1S/C20H16BrN3O4/c1-26-16-3-5-17(6-4-16)27-12-15-11-24(23-22-15)10-13-8-20(25)28-19-7-2-14(21)9-18(13)19/h2-9,11H,10,12H2,1H3
InChIKeySFHOXYYTCYMLPU-UHFFFAOYSA-N
XLogP3.78
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one (CID 127034980) is 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(Br)cc34)nn2)cc1.
What is the InChIKey of 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The InChIKey is SFHOXYYTCYMLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-26-16-3-5-17(6-4-16)27-12-15-11-24(23-22-15)10-13-8-20(25)28-19-7-2-14(21)9-18(13)19/h2-9,11H,10,12H2,1H3.
What are the key properties of 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one has a molecular weight of 442.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 127034980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).