4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde

C20H9F3O4 — CID 71545324

IUPAC4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H9F3O4/c21-20(22,23)19-14(11-7-5-10(9-24)6-8-11)15-16(25)12-3-1-2-4-13(12)17(26)18(15)27-19/h1-9H
InChIKeyFPQAPYSLXCXNKM-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.55
Rot. Bonds2

About 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde

4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde (PubChem CID 71545324) has the molecular formula C20H9F3O4 and a molecular weight of 370.28 g/mol. Its IUPAC name is 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
PubChem CID71545324
Molecular FormulaC20H9F3O4
Molecular Weight370.28 g/mol
Exact Mass370.05
IUPAC Name4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H9F3O4/c21-20(22,23)19-14(11-7-5-10(9-24)6-8-11)15-16(25)12-3-1-2-4-13(12)17(26)18(15)27-19/h1-9H
InChIKeyFPQAPYSLXCXNKM-UHFFFAOYSA-N
XLogP4.55
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde?
The IUPAC name of 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde (CID 71545324) is 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde.
What is the SMILES notation for 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde?
The canonical SMILES for 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde is O=Cc1ccc(-c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde?
The InChIKey is FPQAPYSLXCXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F3O4/c21-20(22,23)19-14(11-7-5-10(9-24)6-8-11)15-16(25)12-3-1-2-4-13(12)17(26)18(15)27-19/h1-9H.
What are the key properties of 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde?
4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde has a molecular weight of 370.28 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde is sourced from PubChem (CID 71545324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).