[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone

C28H21N3O4 — CID 134811911

IUPAC[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone
SMILESC#CCOc1ccc(-n2cc(COc3ccc4c(C)c(C(=O)c5ccccc5)oc4c3)nn2)cc1
InChIInChI=1S/C28H21N3O4/c1-3-15-33-23-11-9-22(10-12-23)31-17-21(29-30-31)18-34-24-13-14-25-19(2)28(35-26(25)16-24)27(32)20-7-5-4-6-8-20/h1,4-14,16-17H,15,18H2,2H3
InChIKeyGQXVEOCQJYJVLJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.14
Rot. Bonds8

About [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone

[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 134811911) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone
PubChem CID134811911
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone
SMILESC#CCOc1ccc(-n2cc(COc3ccc4c(C)c(C(=O)c5ccccc5)oc4c3)nn2)cc1
InChIInChI=1S/C28H21N3O4/c1-3-15-33-23-11-9-22(10-12-23)31-17-21(29-30-31)18-34-24-13-14-25-19(2)28(35-26(25)16-24)27(32)20-7-5-4-6-8-20/h1,4-14,16-17H,15,18H2,2H3
InChIKeyGQXVEOCQJYJVLJ-UHFFFAOYSA-N
XLogP5.14
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone (CID 134811911) is [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone is C#CCOc1ccc(-n2cc(COc3ccc4c(C)c(C(=O)c5ccccc5)oc4c3)nn2)cc1.
What is the InChIKey of [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is GQXVEOCQJYJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-3-15-33-23-11-9-22(10-12-23)31-17-21(29-30-31)18-34-24-13-14-25-19(2)28(35-26(25)16-24)27(32)20-7-5-4-6-8-20/h1,4-14,16-17H,15,18H2,2H3.
What are the key properties of [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone?
[3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 463.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-[[1-(4-prop-2-ynoxyphenyl)triazol-4-yl]methoxy]-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 134811911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).