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

C24H19N3O4 — CID 127036494

IUPAC1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc5ccccc5c34)nn2)cc1
InChIInChI=1S/C24H19N3O4/c1-29-19-7-9-20(10-8-19)30-15-18-14-27(26-25-18)13-17-12-23(28)31-22-11-6-16-4-2-3-5-21(16)24(17)22/h2-12,14H,13,15H2,1H3
InChIKeyMUUZVMIAPTWBPL-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.17
Rot. Bonds6

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

1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 127036494) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID127036494
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc5ccccc5c34)nn2)cc1
InChIInChI=1S/C24H19N3O4/c1-29-19-7-9-20(10-8-19)30-15-18-14-27(26-25-18)13-17-12-23(28)31-22-11-6-16-4-2-3-5-21(16)24(17)22/h2-12,14H,13,15H2,1H3
InChIKeyMUUZVMIAPTWBPL-UHFFFAOYSA-N
XLogP4.17
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (CID 127036494) is 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc5ccccc5c34)nn2)cc1.
What is the InChIKey of 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is MUUZVMIAPTWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-29-19-7-9-20(10-8-19)30-15-18-14-27(26-25-18)13-17-12-23(28)31-22-11-6-16-4-2-3-5-21(16)24(17)22/h2-12,14H,13,15H2,1H3.
What are the key properties of 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 413.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 127036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).