[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

C28H31N3O4 — CID 21182535

IUPAC[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCOCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-34-20-8-4-2-3-5-9-21-35-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28(32)30-26-10-6-7-11-27(26)31(33)29-30/h6-7,10-19H,2-5,8-9,20-21H2,1H3
InChIKeyHHNGFINFWCTVGG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.39
Rot. Bonds12

About [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 21182535) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
PubChem CID21182535
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCOCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-34-20-8-4-2-3-5-9-21-35-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28(32)30-26-10-6-7-11-27(26)31(33)29-30/h6-7,10-19H,2-5,8-9,20-21H2,1H3
InChIKeyHHNGFINFWCTVGG-UHFFFAOYSA-N
XLogP5.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The IUPAC name of [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 21182535) is [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.
What is the SMILES notation for [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The canonical SMILES for [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is COCCCCCCCCOc1ccc(-c2ccc(C(=O)n3n[n+]([O-])c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The InChIKey is HHNGFINFWCTVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-34-20-8-4-2-3-5-9-21-35-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28(32)30-26-10-6-7-11-27(26)31(33)29-30/h6-7,10-19H,2-5,8-9,20-21H2,1H3.
What are the key properties of [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
[4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 473.57 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(8-methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 21182535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).