[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate

C20H16BrNO6 — CID 19187082

IUPAC[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
SMILESCCNC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C20H16BrNO6/c1-2-22-19(24)16-8-12-6-7-15(10-17(12)28-20(16)25)27-18(23)11-26-14-5-3-4-13(21)9-14/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyXUDXVQSFJZQHOA-UHFFFAOYSA-N
MW446.25 g/mol
LogP3.29
Rot. Bonds6

About [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate

[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate (PubChem CID 19187082) has the molecular formula C20H16BrNO6 and a molecular weight of 446.25 g/mol. Its IUPAC name is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
PubChem CID19187082
Molecular FormulaC20H16BrNO6
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
SMILESCCNC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C20H16BrNO6/c1-2-22-19(24)16-8-12-6-7-15(10-17(12)28-20(16)25)27-18(23)11-26-14-5-3-4-13(21)9-14/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyXUDXVQSFJZQHOA-UHFFFAOYSA-N
XLogP3.29
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate (CID 19187082) is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate is CCNC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O.
What is the InChIKey of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate?
The InChIKey is XUDXVQSFJZQHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO6/c1-2-22-19(24)16-8-12-6-7-15(10-17(12)28-20(16)25)27-18(23)11-26-14-5-3-4-13(21)9-14/h3-10H,2,11H2,1H3,(H,22,24).
What are the key properties of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate?
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate has a molecular weight of 446.25 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 19187082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).