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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
CID 132607808
N-(1,3-dioxoisoindol-2-yl)-3,4-dimethoxybenzamide
CID 4923492
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
CID 71545324
(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 15104433
3,4-dimethoxybenzoic acid;methanol
CID 144580050
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484
methyl 4-(3,4-dimethoxybenzoyl)-5-phenylfuran-3-carboxylate
CID 56955599
(3,4-dimethoxyphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463044
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
N-(2-hydroxy-1,3-dioxoinden-2-yl)-3,4-dimethoxybenzohydrazide
CID 19034276

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).