[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate

C20H16BrNO5 — CID 19186126

IUPAC[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
SMILESCC(C)NC(=O)c1cc2ccc(OC(=O)c3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C20H16BrNO5/c1-11(2)22-18(23)16-9-12-6-7-15(10-17(12)27-20(16)25)26-19(24)13-4-3-5-14(21)8-13/h3-11H,1-2H3,(H,22,23)
InChIKeyIRBAFPXCDJGTMV-UHFFFAOYSA-N
MW430.25 g/mol
LogP3.91
Rot. Bonds4

About [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate (PubChem CID 19186126) has the molecular formula C20H16BrNO5 and a molecular weight of 430.25 g/mol. Its IUPAC name is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
PubChem CID19186126
Molecular FormulaC20H16BrNO5
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
SMILESCC(C)NC(=O)c1cc2ccc(OC(=O)c3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C20H16BrNO5/c1-11(2)22-18(23)16-9-12-6-7-15(10-17(12)27-20(16)25)26-19(24)13-4-3-5-14(21)8-13/h3-11H,1-2H3,(H,22,23)
InChIKeyIRBAFPXCDJGTMV-UHFFFAOYSA-N
XLogP3.91
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
CID 19186090
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate?
The IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate (CID 19186126) is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate.
What is the SMILES notation for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate?
The canonical SMILES for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate is CC(C)NC(=O)c1cc2ccc(OC(=O)c3cccc(Br)c3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate?
The InChIKey is IRBAFPXCDJGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO5/c1-11(2)22-18(23)16-9-12-6-7-15(10-17(12)27-20(16)25)26-19(24)13-4-3-5-14(21)8-13/h3-11H,1-2H3,(H,22,23).
What are the key properties of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate?
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate has a molecular weight of 430.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate is sourced from PubChem (CID 19186126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).