3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione

C22H20N2O3 — CID 155354503

IUPAC3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione
SMILESCC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C22H20N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26/h3-11,14H,12-13H2,1-2H3
InChIKeyBDXBWHNBGKIQIN-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.34
Rot. Bonds5

About 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione

3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 155354503) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID155354503
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione
SMILESCC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C22H20N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26/h3-11,14H,12-13H2,1-2H3
InChIKeyBDXBWHNBGKIQIN-UHFFFAOYSA-N
XLogP4.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione (CID 155354503) is 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione is CC(C)CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is BDXBWHNBGKIQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14(2)12-13-27-22-18-19(24(23-22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(25)21(18)26/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione?
3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 360.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 155354503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).