[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate

C25H14Cl3F3O5 — CID 5198197

IUPAC[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1
InChIInChI=1S/C25H14Cl3F3O5/c1-12(34-19-9-6-13(26)10-18(19)28)24(33)35-14-7-8-16-20(11-14)36-23(25(29,30)31)21(22(16)32)15-4-2-3-5-17(15)27/h2-12H,1H3
InChIKeyMIWUMLHITJVWNN-UHFFFAOYSA-N
MW557.74 g/mol
LogP7.81
Rot. Bonds5

About [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate

[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 5198197) has the molecular formula C25H14Cl3F3O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID5198197
Molecular FormulaC25H14Cl3F3O5
Molecular Weight557.74 g/mol
Exact Mass555.99
IUPAC Name[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1
InChIInChI=1S/C25H14Cl3F3O5/c1-12(34-19-9-6-13(26)10-18(19)28)24(33)35-14-7-8-16-20(11-14)36-23(25(29,30)31)21(22(16)32)15-4-2-3-5-17(15)27/h2-12H,1H3
InChIKeyMIWUMLHITJVWNN-UHFFFAOYSA-N
XLogP7.81
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 21001547
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391
(2R)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973392
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 129377571

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate (CID 5198197) is [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1.
What is the InChIKey of [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is MIWUMLHITJVWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3F3O5/c1-12(34-19-9-6-13(26)10-18(19)28)24(33)35-14-7-8-16-20(11-14)36-23(25(29,30)31)21(22(16)32)15-4-2-3-5-17(15)27/h2-12H,1H3.
What are the key properties of [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate?
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 557.74 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 5198197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).