(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate

C20H17NO6 — CID 19187017

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1
InChIInChI=1S/C20H17NO6/c1-11-4-3-5-12(2)18(11)25-10-17(22)26-14-7-6-13-8-15(19(21)23)20(24)27-16(13)9-14/h3-9H,10H2,1-2H3,(H2,21,23)
InChIKeyAVMHYDLJDIQIST-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.49
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate

(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate (PubChem CID 19187017) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
PubChem CID19187017
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1
InChIInChI=1S/C20H17NO6/c1-11-4-3-5-12(2)18(11)25-10-17(22)26-14-7-6-13-8-15(19(21)23)20(24)27-16(13)9-14/h3-9H,10H2,1-2H3,(H2,21,23)
InChIKeyAVMHYDLJDIQIST-UHFFFAOYSA-N
XLogP2.49
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.49
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-phenoxyacetate
CID 19186694
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19187246
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19186964
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate (CID 19187017) is (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is AVMHYDLJDIQIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-11-4-3-5-12(2)18(11)25-10-17(22)26-14-7-6-13-8-15(19(21)23)20(24)27-16(13)9-14/h3-9H,10H2,1-2H3,(H2,21,23).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate?
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 367.36 g/mol, XLogP of 2.49, 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-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 19187017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).