(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate

C19H11Cl3O4 — CID 89317506

IUPAC(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate
SMILESC=CCc1ccc2c(c1OC(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c1-2-5-10-8-9-13-14(17(10)26-18(25)19(20,21)22)16(24)12-7-4-3-6-11(12)15(13)23/h2-4,6-9H,1,5H2
InChIKeyYHMIHSYHHOLGPA-UHFFFAOYSA-N
MW409.65 g/mol
LogP4.47
Rot. Bonds3

About (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate

(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate (PubChem CID 89317506) has the molecular formula C19H11Cl3O4 and a molecular weight of 409.65 g/mol. Its IUPAC name is (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate
PubChem CID89317506
Molecular FormulaC19H11Cl3O4
Molecular Weight409.65 g/mol
Exact Mass407.97
IUPAC Name(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate
SMILESC=CCc1ccc2c(c1OC(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c1-2-5-10-8-9-13-14(17(10)26-18(25)19(20,21)22)16(24)12-7-4-3-6-11(12)15(13)23/h2-4,6-9H,1,5H2
InChIKeyYHMIHSYHHOLGPA-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate?
The IUPAC name of (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate (CID 89317506) is (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate.
What is the SMILES notation for (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate?
The canonical SMILES for (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate is C=CCc1ccc2c(c1OC(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate?
The InChIKey is YHMIHSYHHOLGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3O4/c1-2-5-10-8-9-13-14(17(10)26-18(25)19(20,21)22)16(24)12-7-4-3-6-11(12)15(13)23/h2-4,6-9H,1,5H2.
What are the key properties of (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate?
(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate has a molecular weight of 409.65 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate is sourced from PubChem (CID 89317506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).