4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one

C20H16BrN3O4 — CID 127034981

IUPAC4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1
InChIInChI=1S/C20H16BrN3O4/c1-26-17-6-7-19-18(9-17)13(8-20(25)28-19)10-24-11-15(22-23-24)12-27-16-4-2-14(21)3-5-16/h2-9,11H,10,12H2,1H3
InChIKeyYLGMMUJVWBYBMM-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.78
Rot. Bonds6

About 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one

4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one (PubChem CID 127034981) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one
PubChem CID127034981
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1
InChIInChI=1S/C20H16BrN3O4/c1-26-17-6-7-19-18(9-17)13(8-20(25)28-19)10-24-11-15(22-23-24)12-27-16-4-2-14(21)3-5-16/h2-9,11H,10,12H2,1H3
InChIKeyYLGMMUJVWBYBMM-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 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one (CID 127034981) is 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1.
What is the InChIKey of 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one?
The InChIKey is YLGMMUJVWBYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-26-17-6-7-19-18(9-17)13(8-20(25)28-19)10-24-11-15(22-23-24)12-27-16-4-2-14(21)3-5-16/h2-9,11H,10,12H2,1H3.
What are the key properties of 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one?
4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-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 4-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 127034981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).