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

C21H21N3O3 — CID 139260620

IUPAC5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccco3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C21H21N3O3/c1-2-3-4-5-12-24-22-20-16(18-7-6-13-26-18)9-10-17(21(20)23-24)19-11-8-15(14-25)27-19/h6-11,13-14H,2-5,12H2,1H3
InChIKeyDPYYTCIHGSJSDB-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.34
Rot. Bonds8

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

5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde (PubChem CID 139260620) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
PubChem CID139260620
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccco3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C21H21N3O3/c1-2-3-4-5-12-24-22-20-16(18-7-6-13-26-18)9-10-17(21(20)23-24)19-11-8-15(14-25)27-19/h6-11,13-14H,2-5,12H2,1H3
InChIKeyDPYYTCIHGSJSDB-UHFFFAOYSA-N
XLogP5.34
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.34
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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Related Compounds

4,7-Di(furan-2-yl)benzo(c)(1,2,5)thiadiazole
CID 71261032
4,7-Di(furan-2-yl)benzo[c][1,2,5]oxadiazole
CID 102308075
(4,7-Di(furan-2-yl)benzo[c][1,2,5]telluradiazole)
CID 138376979
5-(7-(4-(diphenylamino)phenyl)-2-(2-ethylhexyl)-2H-benzo[d][1,2,3]triazol-4-yl)furan-2-carbaldehyde
CID 139256562
5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde
CID 139256567
4,7-Bis(furan-2-yl)-2-hexylbenzotriazole
CID 139260616
5-[7-(5-Bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
CID 139260625
5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde
CID 139260630
4,7-Bis(5-bromofuran-2-yl)-2-(2-ethylhexyl)-5,6-difluoro-2H-benzo[d] [1,2,3]triazole
CID 168434259
5-[2-(4-Fluorophenyl)benzotriazol-5-yl]furan-2-carbaldehyde
CID 169333830
4,7-Bis(3,4,5-trimethylfuran-2-yl)-2,1,3-benzothiadiazole
CID 57578417
4,7-Bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole
CID 58274013

Frequently Asked Questions

What is the IUPAC name of 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde (CID 139260620) is 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde is CCCCCCn1nc2c(-c3ccco3)ccc(-c3ccc(C=O)o3)c2n1.
What is the InChIKey of 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
The InChIKey is DPYYTCIHGSJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-4-5-12-24-22-20-16(18-7-6-13-26-18)9-10-17(21(20)23-24)19-11-8-15(14-25)27-19/h6-11,13-14H,2-5,12H2,1H3.
What are the key properties of 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde?
5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde has a molecular weight of 363.42 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde is sourced from PubChem (CID 139260620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).