[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate

C24H24BrNO6 — CID 19187246

IUPAC[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCCC(C)NC(=O)c1cc2ccc(OC(=O)COc3c(C)cc(Br)cc3C)cc2oc1=O
InChIInChI=1S/C24H24BrNO6/c1-5-15(4)26-23(28)19-10-16-6-7-18(11-20(16)32-24(19)29)31-21(27)12-30-22-13(2)8-17(25)9-14(22)3/h6-11,15H,5,12H2,1-4H3,(H,26,28)
InChIKeyICSJPCHMAZFOFE-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.69
Rot. Bonds7

About [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate (PubChem CID 19187246) has the molecular formula C24H24BrNO6 and a molecular weight of 502.36 g/mol. Its IUPAC name is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
PubChem CID19187246
Molecular FormulaC24H24BrNO6
Molecular Weight502.36 g/mol
Exact Mass501.08
IUPAC Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCCC(C)NC(=O)c1cc2ccc(OC(=O)COc3c(C)cc(Br)cc3C)cc2oc1=O
InChIInChI=1S/C24H24BrNO6/c1-5-15(4)26-23(28)19-10-16-6-7-18(11-20(16)32-24(19)29)31-21(27)12-30-22-13(2)8-17(25)9-14(22)3/h6-11,15H,5,12H2,1-4H3,(H,26,28)
InChIKeyICSJPCHMAZFOFE-UHFFFAOYSA-N
XLogP4.69
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.69
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-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
CID 19187017
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
CID 20984251
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609

Frequently Asked Questions

What is the IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate (CID 19187246) is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The canonical SMILES for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate is CCC(C)NC(=O)c1cc2ccc(OC(=O)COc3c(C)cc(Br)cc3C)cc2oc1=O.
What is the InChIKey of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The InChIKey is ICSJPCHMAZFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO6/c1-5-15(4)26-23(28)19-10-16-6-7-18(11-20(16)32-24(19)29)31-21(27)12-30-22-13(2)8-17(25)9-14(22)3/h6-11,15H,5,12H2,1-4H3,(H,26,28).
What are the key properties of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate?
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate has a molecular weight of 502.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 19187246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).