3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione

C19H14N2O3 — CID 163283714

IUPAC3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione
SMILESCCOc1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)18(23)14-11-7-6-10-13(14)17(15)22/h3-11H,2H2,1H3
InChIKeyMTARZKTVVYHBIH-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.05
Rot. Bonds3

About 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione

3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione (PubChem CID 163283714) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione
PubChem CID163283714
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione
SMILESCCOc1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)18(23)14-11-7-6-10-13(14)17(15)22/h3-11H,2H2,1H3
InChIKeyMTARZKTVVYHBIH-UHFFFAOYSA-N
XLogP3.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
CID 155354528
7-bromo-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
CID 155354599
3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione
CID 155753482
3-ethoxy-5-methylbenzo[b]carbazole-6,11-dione
CID 71416409
10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 5203368
phenyl N-(3-ethoxy-4-fluoro-1-phenylpyrazol-5-yl)carbamate
CID 118148426
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213
3-ethyl-1-methylindeno[2,1-d]pyrazol-4-one
CID 15194305
1,2-diethoxyanthracene-9,10-dione
CID 71414980
3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
CID 71416406
3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione
CID 101384687
ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate
CID 135678284

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione?
The IUPAC name of 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione (CID 163283714) is 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione.
What is the SMILES notation for 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione?
The canonical SMILES for 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione is CCOc1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione?
The InChIKey is MTARZKTVVYHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)18(23)14-11-7-6-10-13(14)17(15)22/h3-11H,2H2,1H3.
What are the key properties of 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione?
3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione has a molecular weight of 318.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-phenylbenzo[f]indazole-4,9-dione is sourced from PubChem (CID 163283714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).