3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione

C19H11F3N2O3 — CID 155354544

IUPAC3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H11F3N2O3/c1-27-18-14-15(12-4-2-3-5-13(12)16(25)17(14)26)24(23-18)11-8-6-10(7-9-11)19(20,21)22/h2-9H,1H3
InChIKeyVNLSLZIHSPAAOU-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.95
Rot. Bonds2

About 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione

3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione (PubChem CID 155354544) has the molecular formula C19H11F3N2O3 and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione
PubChem CID155354544
Molecular FormulaC19H11F3N2O3
Molecular Weight372.30 g/mol
Exact Mass372.07
IUPAC Name3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H11F3N2O3/c1-27-18-14-15(12-4-2-3-5-13(12)16(25)17(14)26)24(23-18)11-8-6-10(7-9-11)19(20,21)22/h2-9H,1H3
InChIKeyVNLSLZIHSPAAOU-UHFFFAOYSA-N
XLogP3.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.95
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-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione?
The IUPAC name of 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione (CID 155354544) is 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione?
The canonical SMILES for 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione is COc1nn(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione?
The InChIKey is VNLSLZIHSPAAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3/c1-27-18-14-15(12-4-2-3-5-13(12)16(25)17(14)26)24(23-18)11-8-6-10(7-9-11)19(20,21)22/h2-9H,1H3.
What are the key properties of 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione?
3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione has a molecular weight of 372.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-(trifluoromethyl)phenyl]benzo[g]indazole-4,5-dione is sourced from PubChem (CID 155354544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).