4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one

C24H19N3O4 — CID 127036497

IUPAC4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4c3ccc3ccccc34)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)31-24-21-5-3-2-4-16(21)6-11-22(17)24/h2-12,14H,13,15H2,1H3
InChIKeyIRCRVCAQMOTTHQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.17
Rot. Bonds6

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

4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one (PubChem CID 127036497) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
PubChem CID127036497
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4c3ccc3ccccc34)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)31-24-21-5-3-2-4-16(21)6-11-22(17)24/h2-12,14H,13,15H2,1H3
InChIKeyIRCRVCAQMOTTHQ-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 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one (CID 127036497) is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4c3ccc3ccccc34)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
The InChIKey is IRCRVCAQMOTTHQ-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)31-24-21-5-3-2-4-16(21)6-11-22(17)24/h2-12,14H,13,15H2,1H3.
What are the key properties of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one?
4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-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 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one is sourced from PubChem (CID 127036497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).