1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one

C23H16BrN3O3 — CID 127036679

IUPAC1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C23H16BrN3O3/c24-17-6-8-19(9-7-17)29-14-18-13-27(26-25-18)12-16-11-22(28)30-21-10-5-15-3-1-2-4-20(15)23(16)21/h1-11,13H,12,14H2
InChIKeyCLHBEWRWUDPVGT-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.93
Rot. Bonds5

About 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 127036679) has the molecular formula C23H16BrN3O3 and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID127036679
Molecular FormulaC23H16BrN3O3
Molecular Weight462.30 g/mol
Exact Mass461.04
IUPAC Name1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C23H16BrN3O3/c24-17-6-8-19(9-7-17)29-14-18-13-27(26-25-18)12-16-11-22(28)30-21-10-5-15-3-1-2-4-20(15)23(16)21/h1-11,13H,12,14H2
InChIKeyCLHBEWRWUDPVGT-UHFFFAOYSA-N
XLogP4.93
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (CID 127036679) is 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is CLHBEWRWUDPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O3/c24-17-6-8-19(9-7-17)29-14-18-13-27(26-25-18)12-16-11-22(28)30-21-10-5-15-3-1-2-4-20(15)23(16)21/h1-11,13H,12,14H2.
What are the key properties of 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 462.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-bromophenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 127036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).