3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide

C24H23FN4O2 — CID 4259316

IUPAC3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1
InChIInChI=1S/C24H23FN4O2/c1-3-4-12-31-20-7-5-6-17(14-20)24(30)26-21-15-23-22(13-16(21)2)27-29(28-23)19-10-8-18(25)9-11-19/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,30)
InChIKeyCPDQODMFPKUZTQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.30
Rot. Bonds7

About 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide

3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 4259316) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
PubChem CID4259316
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1
InChIInChI=1S/C24H23FN4O2/c1-3-4-12-31-20-7-5-6-17(14-20)24(30)26-21-15-23-22(13-16(21)2)27-29(28-23)19-10-8-18(25)9-11-19/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,30)
InChIKeyCPDQODMFPKUZTQ-UHFFFAOYSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide (CID 4259316) is 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide is CCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1.
What is the InChIKey of 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is CPDQODMFPKUZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-3-4-12-31-20-7-5-6-17(14-20)24(30)26-21-15-23-22(13-16(21)2)27-29(28-23)19-10-8-18(25)9-11-19/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,30).
What are the key properties of 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide?
3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 4259316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).