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

C27H29N3O3 — CID 19969068

IUPAC[4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C27H29N3O3/c1-2-3-4-5-6-9-20-33-24-18-16-22(17-19-24)21-12-14-23(15-13-21)27(31)29-25-10-7-8-11-26(25)30(32)28-29/h7-8,10-19H,2-6,9,20H2,1H3
InChIKeyXLRQKILKONGKRK-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.76
Rot. Bonds10

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

[4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 19969068) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
PubChem CID19969068
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C27H29N3O3/c1-2-3-4-5-6-9-20-33-24-18-16-22(17-19-24)21-12-14-23(15-13-21)27(31)29-25-10-7-8-11-26(25)30(32)28-29/h7-8,10-19H,2-6,9,20H2,1H3
InChIKeyXLRQKILKONGKRK-UHFFFAOYSA-N
XLogP5.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.76
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-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The IUPAC name of [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 19969068) is [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is CCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The InChIKey is XLRQKILKONGKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-3-4-5-6-9-20-33-24-18-16-22(17-19-24)21-12-14-23(15-13-21)27(31)29-25-10-7-8-11-26(25)30(32)28-29/h7-8,10-19H,2-6,9,20H2,1H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
[4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 443.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 19969068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).