(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate

C17H10BrClO5 — CID 7920899

IUPAC(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H10BrClO5/c18-13-7-11(19)3-5-14(13)22-9-17(21)23-12-4-1-10-2-6-16(20)24-15(10)8-12/h1-8H,9H2
InChIKeyQLSIFRFUKQNVLP-UHFFFAOYSA-N
MW409.62 g/mol
LogP4.19
Rot. Bonds4

About (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate

(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 7920899) has the molecular formula C17H10BrClO5 and a molecular weight of 409.62 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID7920899
Molecular FormulaC17H10BrClO5
Molecular Weight409.62 g/mol
Exact Mass407.94
IUPAC Name(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H10BrClO5/c18-13-7-11(19)3-5-14(13)22-9-17(21)23-12-4-1-10-2-6-16(20)24-15(10)8-12/h1-8H,9H2
InChIKeyQLSIFRFUKQNVLP-UHFFFAOYSA-N
XLogP4.19
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
(2-oxochromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7920974
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
(4-ethyl-2-oxochromen-7-yl) 2-(2,4-dichlorophenoxy)acetate
CID 7925899
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010707
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
(2-oxochromen-7-yl) butanoate
CID 781717
N-(5-chloro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705141
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate (CID 7920899) is (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Br)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is QLSIFRFUKQNVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClO5/c18-13-7-11(19)3-5-14(13)22-9-17(21)23-12-4-1-10-2-6-16(20)24-15(10)8-12/h1-8H,9H2.
What are the key properties of (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate?
(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 409.62 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 7920899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).