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

C19H11BrClF3O4 — CID 110274725

IUPAC[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
SMILESCC(Cl)C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H11BrClF3O4/c1-9(21)18(26)27-12-6-7-13-14(8-12)28-17(19(22,23)24)15(16(13)25)10-2-4-11(20)5-3-10/h2-9H,1H3
InChIKeyDAMQERUQLGXCCR-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.77
Rot. Bonds3

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

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate (PubChem CID 110274725) has the molecular formula C19H11BrClF3O4 and a molecular weight of 475.64 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
PubChem CID110274725
Molecular FormulaC19H11BrClF3O4
Molecular Weight475.64 g/mol
Exact Mass473.95
IUPAC Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
SMILESCC(Cl)C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H11BrClF3O4/c1-9(21)18(26)27-12-6-7-13-14(8-12)28-17(19(22,23)24)15(16(13)25)10-2-4-11(20)5-3-10/h2-9H,1H3
InChIKeyDAMQERUQLGXCCR-UHFFFAOYSA-N
XLogP5.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.77
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-chloro-2-phenylacetate
CID 110274424
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
(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-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
CID 163123163
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate (CID 110274725) is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate is CC(Cl)C(=O)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate?
The InChIKey is DAMQERUQLGXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClF3O4/c1-9(21)18(26)27-12-6-7-13-14(8-12)28-17(19(22,23)24)15(16(13)25)10-2-4-11(20)5-3-10/h2-9H,1H3.
What are the key properties of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate?
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate has a molecular weight of 475.64 g/mol, XLogP of 5.77, 3 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-chloropropanoate is sourced from PubChem (CID 110274725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).