4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde

C21H19N3O2 — CID 20820715

IUPAC4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde
SMILESCCCCOc1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=O
InChIInChI=1S/C21H19N3O2/c1-2-3-12-26-20-13-17(10-8-16(20)14-25)24-22-19-11-9-15-6-4-5-7-18(15)21(19)23-24/h4-11,13-14H,2-3,12H2,1H3
InChIKeySLNKGIXTNVZSKP-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.57
Rot. Bonds6

About 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde

4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde (PubChem CID 20820715) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde.

Molecular Properties

Compound Name4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde
PubChem CID20820715
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde
SMILESCCCCOc1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=O
InChIInChI=1S/C21H19N3O2/c1-2-3-12-26-20-13-17(10-8-16(20)14-25)24-22-19-11-9-15-6-4-5-7-18(15)21(19)23-24/h4-11,13-14H,2-3,12H2,1H3
InChIKeySLNKGIXTNVZSKP-UHFFFAOYSA-N
XLogP4.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde?
The IUPAC name of 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde (CID 20820715) is 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde.
What is the SMILES notation for 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde?
The canonical SMILES for 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde is CCCCOc1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=O.
What is the InChIKey of 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde?
The InChIKey is SLNKGIXTNVZSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-3-12-26-20-13-17(10-8-16(20)14-25)24-22-19-11-9-15-6-4-5-7-18(15)21(19)23-24/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde?
4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde has a molecular weight of 345.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde is sourced from PubChem (CID 20820715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).