[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate

C20H17NO6 — CID 19185803

IUPAC[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
SMILESCOCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H17NO6/c1-25-10-9-21-18(22)16-11-14-7-8-15(12-17(14)27-20(16)24)26-19(23)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)
InChIKeyNOJWRPUOHNTHQK-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.39
Rot. Bonds6

About [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate

[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate (PubChem CID 19185803) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate.

Molecular Properties

Compound Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
PubChem CID19185803
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
SMILESCOCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H17NO6/c1-25-10-9-21-18(22)16-11-14-7-8-15(12-17(14)27-20(16)24)26-19(23)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)
InChIKeyNOJWRPUOHNTHQK-UHFFFAOYSA-N
XLogP2.39
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.39
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

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate?
The IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate (CID 19185803) is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate.
What is the SMILES notation for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate?
The canonical SMILES for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate is COCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate?
The InChIKey is NOJWRPUOHNTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-25-10-9-21-18(22)16-11-14-7-8-15(12-17(14)27-20(16)24)26-19(23)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22).
What are the key properties of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate?
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate has a molecular weight of 367.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate is sourced from PubChem (CID 19185803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).