(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate

C22H21NO6 — CID 19186991

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-22(2,3)16-6-4-5-7-17(16)27-12-19(24)28-14-9-8-13-10-15(20(23)25)21(26)29-18(13)11-14/h4-11H,12H2,1-3H3,(H2,23,25)
InChIKeyFANLFVLMYKBKJN-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.17
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate

(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate (PubChem CID 19186991) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
PubChem CID19186991
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-22(2,3)16-6-4-5-7-17(16)27-12-19(24)28-14-9-8-13-10-15(20(23)25)21(26)29-18(13)11-14/h4-11H,12H2,1-3H3,(H2,23,25)
InChIKeyFANLFVLMYKBKJN-UHFFFAOYSA-N
XLogP3.17
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.17
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-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
CID 19187017
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate (CID 19186991) is (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate is CC(C)(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate?
The InChIKey is FANLFVLMYKBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-22(2,3)16-6-4-5-7-17(16)27-12-19(24)28-14-9-8-13-10-15(20(23)25)21(26)29-18(13)11-14/h4-11H,12H2,1-3H3,(H2,23,25).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate?
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate has a molecular weight of 395.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 19186991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).