[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate

C24H13BrClF3O4 — CID 110274424

IUPAC[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)C(Cl)c1ccccc1
InChIInChI=1S/C24H13BrClF3O4/c25-15-8-6-13(7-9-15)19-21(30)17-11-10-16(12-18(17)33-22(19)24(27,28)29)32-23(31)20(26)14-4-2-1-3-5-14/h1-12,20H
InChIKeyGTXQZDULHNYOEX-UHFFFAOYSA-N
MW537.72 g/mol
LogP7.13
Rot. Bonds4

About [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate (PubChem CID 110274424) has the molecular formula C24H13BrClF3O4 and a molecular weight of 537.72 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
PubChem CID110274424
Molecular FormulaC24H13BrClF3O4
Molecular Weight537.72 g/mol
Exact Mass535.96
IUPAC Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)C(Cl)c1ccccc1
InChIInChI=1S/C24H13BrClF3O4/c25-15-8-6-13(7-9-15)19-21(30)17-11-10-16(12-18(17)33-22(19)24(27,28)29)32-23(31)20(26)14-4-2-1-3-5-14/h1-12,20H
InChIKeyGTXQZDULHNYOEX-UHFFFAOYSA-N
XLogP7.13
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate (CID 110274424) is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate is O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)C(Cl)c1ccccc1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The InChIKey is GTXQZDULHNYOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClF3O4/c25-15-8-6-13(7-9-15)19-21(30)17-11-10-16(12-18(17)33-22(19)24(27,28)29)32-23(31)20(26)14-4-2-1-3-5-14/h1-12,20H.
What are the key properties of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate has a molecular weight of 537.72 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).