[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate

C22H20BrNO6 — CID 19187027

IUPAC[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C22H20BrNO6/c1-3-8-24-21(26)16-10-14-5-6-15(11-19(14)30-22(16)27)29-20(25)12-28-18-7-4-13(2)9-17(18)23/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,26)
InChIKeyLGOUQMLQCXVQRV-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.99
Rot. Bonds7

About [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate (PubChem CID 19187027) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
PubChem CID19187027
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C22H20BrNO6/c1-3-8-24-21(26)16-10-14-5-6-15(11-19(14)30-22(16)27)29-20(25)12-28-18-7-4-13(2)9-17(18)23/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,26)
InChIKeyLGOUQMLQCXVQRV-UHFFFAOYSA-N
XLogP3.99
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.99
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-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate (CID 19187027) is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate is CCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The InChIKey is LGOUQMLQCXVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-3-8-24-21(26)16-10-14-5-6-15(11-19(14)30-22(16)27)29-20(25)12-28-18-7-4-13(2)9-17(18)23/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,26).
What are the key properties of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate has a molecular weight of 474.31 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate is sourced from PubChem (CID 19187027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).