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

C28H31N3O3 — CID 23373622

IUPAC[4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C28H31N3O3/c1-2-3-4-5-6-7-10-21-34-25-19-17-23(18-20-25)22-13-15-24(16-14-22)28(32)30-26-11-8-9-12-27(26)31(33)29-30/h8-9,11-20H,2-7,10,21H2,1H3
InChIKeyARCARWSFYNNWAY-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.15
Rot. Bonds11

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

[4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 23373622) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
PubChem CID23373622
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C28H31N3O3/c1-2-3-4-5-6-7-10-21-34-25-19-17-23(18-20-25)22-13-15-24(16-14-22)28(32)30-26-11-8-9-12-27(26)31(33)29-30/h8-9,11-20H,2-7,10,21H2,1H3
InChIKeyARCARWSFYNNWAY-UHFFFAOYSA-N
XLogP6.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.15
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 [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The IUPAC name of [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 23373622) is [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.
What is the SMILES notation for [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The canonical SMILES for [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is CCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1.
What is the InChIKey of [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The InChIKey is ARCARWSFYNNWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-2-3-4-5-6-7-10-21-34-25-19-17-23(18-20-25)22-13-15-24(16-14-22)28(32)30-26-11-8-9-12-27(26)31(33)29-30/h8-9,11-20H,2-7,10,21H2,1H3.
What are the key properties of [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
[4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 457.57 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 23373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).