4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol

C25H21FN4O6 — CID 156565316

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nnn(Cc3c(F)cccc3[N+](=O)[O-])c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C25H21FN4O6/c1-2-14-10-16(21(32)12-20(14)31)24-25(15-6-7-22-23(11-15)36-9-8-35-22)29(28-27-24)13-17-18(26)4-3-5-19(17)30(33)34/h3-7,10-12,31-32H,2,8-9,13H2,1H3
InChIKeyQTKNBHLUSYKEOQ-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.45
Rot. Bonds6

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol (PubChem CID 156565316) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol
PubChem CID156565316
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nnn(Cc3c(F)cccc3[N+](=O)[O-])c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C25H21FN4O6/c1-2-14-10-16(21(32)12-20(14)31)24-25(15-6-7-22-23(11-15)36-9-8-35-22)29(28-27-24)13-17-18(26)4-3-5-19(17)30(33)34/h3-7,10-12,31-32H,2,8-9,13H2,1H3
InChIKeyQTKNBHLUSYKEOQ-UHFFFAOYSA-N
XLogP4.45
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol
CID 156565146
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
CID 156803767
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-nitrophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
CID 156803766
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane
CID 156803771
2-[[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylphenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 156803772
2-ethyl-3-nitrophenol
CID 59302303
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
4-(2,3-difluorophenyl)-2-nitrophenol
CID 53221638
1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
CID 136692126
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol (CID 156565316) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2nnn(Cc3c(F)cccc3[N+](=O)[O-])c2-c2ccc3c(c2)OCCO3)c(O)cc1O.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is QTKNBHLUSYKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-2-14-10-16(21(32)12-20(14)31)24-25(15-6-7-22-23(11-15)36-9-8-35-22)29(28-27-24)13-17-18(26)4-3-5-19(17)30(33)34/h3-7,10-12,31-32H,2,8-9,13H2,1H3.
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 492.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluoro-6-nitrophenyl)methyl]triazol-4-yl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 156565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).