5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde

C21H20BrN3O3 — CID 139260625

IUPAC5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccc(Br)o3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C21H20BrN3O3/c1-2-3-4-5-12-25-23-20-15(17-9-6-14(13-26)27-17)7-8-16(21(20)24-25)18-10-11-19(22)28-18/h6-11,13H,2-5,12H2,1H3
InChIKeyHJISSFNHSRGLCC-UHFFFAOYSA-N
MW442.31 g/mol
LogP6.11
Rot. Bonds8

About 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde

5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde (PubChem CID 139260625) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
PubChem CID139260625
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccc(Br)o3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C21H20BrN3O3/c1-2-3-4-5-12-25-23-20-15(17-9-6-14(13-26)27-17)7-8-16(21(20)24-25)18-10-11-19(22)28-18/h6-11,13H,2-5,12H2,1H3
InChIKeyHJISSFNHSRGLCC-UHFFFAOYSA-N
XLogP6.11
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde (CID 139260625) is 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde is CCCCCCn1nc2c(-c3ccc(Br)o3)ccc(-c3ccc(C=O)o3)c2n1.
What is the InChIKey of 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The InChIKey is HJISSFNHSRGLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-2-3-4-5-12-25-23-20-15(17-9-6-14(13-26)27-17)7-8-16(21(20)24-25)18-10-11-19(22)28-18/h6-11,13H,2-5,12H2,1H3.
What are the key properties of 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde has a molecular weight of 442.31 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde is sourced from PubChem (CID 139260625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).