3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

C22H13F3O6 — CID 1046630

IUPAC3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C22H13F3O6/c1-29-13-8-7-10(9-14(13)30-2)17(26)16-15-18(27)11-5-3-4-6-12(11)19(28)20(15)31-21(16)22(23,24)25/h3-9H,1-2H3
InChIKeyOQUKXIHLWYORRF-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.32
Rot. Bonds4

About 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 1046630) has the molecular formula C22H13F3O6 and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID1046630
Molecular FormulaC22H13F3O6
Molecular Weight430.33 g/mol
Exact Mass430.07
IUPAC Name3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C22H13F3O6/c1-29-13-8-7-10(9-14(13)30-2)17(26)16-15-18(27)11-5-3-4-6-12(11)19(28)20(15)31-21(16)22(23,24)25/h3-9H,1-2H3
InChIKeyOQUKXIHLWYORRF-UHFFFAOYSA-N
XLogP4.32
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (CID 1046630) is 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is OQUKXIHLWYORRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O6/c1-29-13-8-7-10(9-14(13)30-2)17(26)16-15-18(27)11-5-3-4-6-12(11)19(28)20(15)31-21(16)22(23,24)25/h3-9H,1-2H3.
What are the key properties of 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 430.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 1046630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).