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

C22H20BrNO6 — CID 19180582

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccccc3Br)cc2oc1=O
InChIInChI=1S/C22H20BrNO6/c1-2-3-10-24-21(26)16-11-14-8-9-15(12-19(14)30-22(16)27)29-20(25)13-28-18-7-5-4-6-17(18)23/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,26)
InChIKeyJUJBBJSZMXHIKV-UHFFFAOYSA-N
MW474.31 g/mol
LogP4.07
Rot. Bonds8

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate (PubChem CID 19180582) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
PubChem CID19180582
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccccc3Br)cc2oc1=O
InChIInChI=1S/C22H20BrNO6/c1-2-3-10-24-21(26)16-11-14-8-9-15(12-19(14)30-22(16)27)29-20(25)13-28-18-7-5-4-6-17(18)23/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,26)
InChIKeyJUJBBJSZMXHIKV-UHFFFAOYSA-N
XLogP4.07
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[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-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate (CID 19180582) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate is CCCCNC(=O)c1cc2ccc(OC(=O)COc3ccccc3Br)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate?
The InChIKey is JUJBBJSZMXHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-2-3-10-24-21(26)16-11-14-8-9-15(12-19(14)30-22(16)27)29-20(25)13-28-18-7-5-4-6-17(18)23/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,26).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate has a molecular weight of 474.31 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate is sourced from PubChem (CID 19180582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).