[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate

C24H14F4O6 — CID 2002161

IUPAC[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
SMILESCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C24H14F4O6/c1-31-17-4-2-3-5-18(17)33-21-20(29)16-11-10-15(12-19(16)34-22(21)24(26,27)28)32-23(30)13-6-8-14(25)9-7-13/h2-12H,1H3
InChIKeyMYVZGTDSTFXAQX-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.97
Rot. Bonds5

About [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate

[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate (PubChem CID 2002161) has the molecular formula C24H14F4O6 and a molecular weight of 474.36 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
PubChem CID2002161
Molecular FormulaC24H14F4O6
Molecular Weight474.36 g/mol
Exact Mass474.07
IUPAC Name[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
SMILESCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C24H14F4O6/c1-31-17-4-2-3-5-18(17)33-21-20(29)16-11-10-15(12-19(16)34-22(21)24(26,27)28)32-23(30)13-6-8-14(25)9-7-13/h2-12H,1H3
InChIKeyMYVZGTDSTFXAQX-UHFFFAOYSA-N
XLogP5.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate?
The IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate (CID 2002161) is [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate is COc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate?
The InChIKey is MYVZGTDSTFXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4O6/c1-31-17-4-2-3-5-18(17)33-21-20(29)16-11-10-15(12-19(16)34-22(21)24(26,27)28)32-23(30)13-6-8-14(25)9-7-13/h2-12H,1H3.
What are the key properties of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate?
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate has a molecular weight of 474.36 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 2002161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).