1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione

C19H19N3O3 — CID 123886929

IUPAC1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
SMILESCCCC(=O)C(=O)CCc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C19H19N3O3/c1-2-5-17(23)18(24)11-9-13-8-10-16(19(25)12-13)22-20-14-6-3-4-7-15(14)21-22/h3-4,6-8,10,12,25H,2,5,9,11H2,1H3
InChIKeyZCDJHZKPZJOIDN-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.00
Rot. Bonds7

About 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione

1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione (PubChem CID 123886929) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione.

Molecular Properties

Compound Name1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
PubChem CID123886929
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
SMILESCCCC(=O)C(=O)CCc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C19H19N3O3/c1-2-5-17(23)18(24)11-9-13-8-10-16(19(25)12-13)22-20-14-6-3-4-7-15(14)21-22/h3-4,6-8,10,12,25H,2,5,9,11H2,1H3
InChIKeyZCDJHZKPZJOIDN-UHFFFAOYSA-N
XLogP3.00
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol
CID 151025123
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
CID 174424462
CID 18720529
CID 18720529
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-(benzotriazol-2-yl)-5-sulfanylphenol
CID 23459194
1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 58729271
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione?
The IUPAC name of 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione (CID 123886929) is 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione.
What is the SMILES notation for 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione?
The canonical SMILES for 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione is CCCC(=O)C(=O)CCc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione?
The InChIKey is ZCDJHZKPZJOIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-5-17(23)18(24)11-9-13-8-10-16(19(25)12-13)22-20-14-6-3-4-7-15(14)21-22/h3-4,6-8,10,12,25H,2,5,9,11H2,1H3.
What are the key properties of 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione?
1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione has a molecular weight of 337.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione is sourced from PubChem (CID 123886929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).