1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione

C26H18N2O3 — CID 163283711

IUPAC1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(OCC=Cc1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C26H18N2O3/c29-24-20-15-7-8-16-21(20)25(30)23-22(24)26(27-28(23)19-13-5-2-6-14-19)31-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2
InChIKeyIAGZTOJVDRTTCN-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.74
Rot. Bonds5

About 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione

1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione (PubChem CID 163283711) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione
PubChem CID163283711
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(OCC=Cc1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C26H18N2O3/c29-24-20-15-7-8-16-21(20)25(30)23-22(24)26(27-28(23)19-13-5-2-6-14-19)31-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2
InChIKeyIAGZTOJVDRTTCN-UHFFFAOYSA-N
XLogP4.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.74
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-Methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione
CID 155354544
1-(4-Fluorophenyl)-3-methoxybenzo[g]indazole-4,5-dione
CID 155354602
7-Fluoro-3-methoxy-1-phenylbenzo[g]indazole-4,5-dione
CID 155354603
3-Methoxy-1-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]benzo[g]indazole-4,5-dione
CID 169937832
3-(4-Methoxyphenyl)-1-phenylbenzo[f]indazole-4,9-dione
CID 15403565
(2R)-2-[(4S)-3-methyl-1,4,5-triphenyl-4H-pyrano[3,2-d]pyrazol-6-yl]-1-phenylpropan-1-one
CID 139194002
1-(4-Methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione
CID 139225452
3-Benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione
CID 72702669
3-(3-Methylbutoxy)-1-phenylbenzo[g]indazole-4,5-dione
CID 155354503
3-(2-Methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
CID 155354528
3-Ethoxy-1-phenylbenzo[g]indazole-4,5-dione
CID 155354531
7-amino-3-methoxy-1-phenyl-4H-benzo[g]indazol-5-one
CID 155354550

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione?
The IUPAC name of 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione (CID 163283711) is 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione.
What is the SMILES notation for 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione?
The canonical SMILES for 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1c(OCC=Cc1ccccc1)nn2-c1ccccc1.
What is the InChIKey of 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione?
The InChIKey is IAGZTOJVDRTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-24-20-15-7-8-16-21(20)25(30)23-22(24)26(27-28(23)19-13-5-2-6-14-19)31-17-9-12-18-10-3-1-4-11-18/h1-16H,17H2.
What are the key properties of 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione?
1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione has a molecular weight of 406.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole-4,9-dione is sourced from PubChem (CID 163283711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).