(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone

C24H23N3O3 — CID 21469957

IUPAC(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone
SMILESCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C24H23N3O3/c1-2-3-6-17-30-21-15-13-19(14-16-21)18-9-11-20(12-10-18)24(28)26-22-7-4-5-8-23(22)27(29)25-26/h4-5,7-16H,2-3,6,17H2,1H3
InChIKeyLKMVOVRMRMZDGF-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.59
Rot. Bonds7

About (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone

(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone (PubChem CID 21469957) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone
PubChem CID21469957
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone
SMILESCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C24H23N3O3/c1-2-3-6-17-30-21-15-13-19(14-16-21)18-9-11-20(12-10-18)24(28)26-22-7-4-5-8-23(22)27(29)25-26/h4-5,7-16H,2-3,6,17H2,1H3
InChIKeyLKMVOVRMRMZDGF-UHFFFAOYSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone?
The IUPAC name of (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone (CID 21469957) is (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone.
What is the SMILES notation for (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone?
The canonical SMILES for (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone is CCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1.
What is the InChIKey of (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone?
The InChIKey is LKMVOVRMRMZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-3-6-17-30-21-15-13-19(14-16-21)18-9-11-20(12-10-18)24(28)26-22-7-4-5-8-23(22)27(29)25-26/h4-5,7-16H,2-3,6,17H2,1H3.
What are the key properties of (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone?
(3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone has a molecular weight of 401.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone is sourced from PubChem (CID 21469957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).