2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one

C24H16ClN3O4 — CID 171349531

IUPAC2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(Oc4cccc(O)c4)nn3)cc12
InChIInChI=1S/C24H16ClN3O4/c25-17-7-5-16(6-8-17)23-12-21(30)20-10-15(4-9-22(20)32-23)13-28-14-24(26-27-28)31-19-3-1-2-18(29)11-19/h1-12,14,29H,13H2
InChIKeyMVIWOLAJGKFOIZ-UHFFFAOYSA-N
MW445.86 g/mol
LogP5.25
Rot. Bonds5

About 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one

2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one (PubChem CID 171349531) has the molecular formula C24H16ClN3O4 and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one
PubChem CID171349531
Molecular FormulaC24H16ClN3O4
Molecular Weight445.86 g/mol
Exact Mass445.08
IUPAC Name2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(Oc4cccc(O)c4)nn3)cc12
InChIInChI=1S/C24H16ClN3O4/c25-17-7-5-16(6-8-17)23-12-21(30)20-10-15(4-9-22(20)32-23)13-28-14-24(26-27-28)31-19-3-1-2-18(29)11-19/h1-12,14,29H,13H2
InChIKeyMVIWOLAJGKFOIZ-UHFFFAOYSA-N
XLogP5.25
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one (CID 171349531) is 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one is O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(Oc4cccc(O)c4)nn3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one?
The InChIKey is MVIWOLAJGKFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O4/c25-17-7-5-16(6-8-17)23-12-21(30)20-10-15(4-9-22(20)32-23)13-28-14-24(26-27-28)31-19-3-1-2-18(29)11-19/h1-12,14,29H,13H2.
What are the key properties of 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one?
2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one has a molecular weight of 445.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 171349531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).