ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate

C24H17F3O6 — CID 71746885

IUPACethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)c3ccccc3C2=O)C1c1ccc(OC)cc1
InChIInChI=1S/C24H17F3O6/c1-3-32-23(30)18-16(12-8-10-13(31-2)11-9-12)17-19(28)14-6-4-5-7-15(14)20(29)21(17)33-22(18)24(25,26)27/h4-11,16H,3H2,1-2H3
InChIKeyQFSXFACVZIIJAV-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.52
Rot. Bonds4

About ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate (PubChem CID 71746885) has the molecular formula C24H17F3O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate
PubChem CID71746885
Molecular FormulaC24H17F3O6
Molecular Weight458.39 g/mol
Exact Mass458.10
IUPAC Nameethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)c3ccccc3C2=O)C1c1ccc(OC)cc1
InChIInChI=1S/C24H17F3O6/c1-3-32-23(30)18-16(12-8-10-13(31-2)11-9-12)17-19(28)14-6-4-5-7-15(14)20(29)21(17)33-22(18)24(25,26)27/h4-11,16H,3H2,1-2H3
InChIKeyQFSXFACVZIIJAV-UHFFFAOYSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate (CID 71746885) is ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)c3ccccc3C2=O)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate?
The InChIKey is QFSXFACVZIIJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O6/c1-3-32-23(30)18-16(12-8-10-13(31-2)11-9-12)17-19(28)14-6-4-5-7-15(14)20(29)21(17)33-22(18)24(25,26)27/h4-11,16H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate is sourced from PubChem (CID 71746885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).