[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate

C22H20ClNO6 — CID 19186723

IUPAC[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C22H20ClNO6/c1-13(2)11-24-21(26)18-9-14-3-6-17(10-19(14)30-22(18)27)29-20(25)12-28-16-7-4-15(23)5-8-16/h3-10,13H,11-12H2,1-2H3,(H,24,26)
InChIKeyOWBRHDYVMYFYKL-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.82
Rot. Bonds7

About [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 19186723) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
PubChem CID19186723
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C22H20ClNO6/c1-13(2)11-24-21(26)18-9-14-3-6-17(10-19(14)30-22(18)27)29-20(25)12-28-16-7-4-15(23)5-8-16/h3-10,13H,11-12H2,1-2H3,(H,24,26)
InChIKeyOWBRHDYVMYFYKL-UHFFFAOYSA-N
XLogP3.82
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.82
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-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[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-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate (CID 19186723) is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate is CC(C)CNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is OWBRHDYVMYFYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-13(2)11-24-21(26)18-9-14-3-6-17(10-19(14)30-22(18)27)29-20(25)12-28-16-7-4-15(23)5-8-16/h3-10,13H,11-12H2,1-2H3,(H,24,26).
What are the key properties of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate?
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 429.86 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 19186723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).