[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate

C20H17NO5 — CID 19185805

IUPAC[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H17NO5/c1-2-10-21-18(22)16-11-14-8-9-15(12-17(14)26-20(16)24)25-19(23)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,21,22)
InChIKeyMVIUAAUXWIGRGZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.15
Rot. Bonds5

About [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate (PubChem CID 19185805) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
PubChem CID19185805
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H17NO5/c1-2-10-21-18(22)16-11-14-8-9-15(12-17(14)26-20(16)24)25-19(23)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,21,22)
InChIKeyMVIUAAUXWIGRGZ-UHFFFAOYSA-N
XLogP3.15
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] benzoate
CID 19185797
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate?
The IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate (CID 19185805) is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate.
What is the SMILES notation for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate?
The canonical SMILES for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate is CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate?
The InChIKey is MVIUAAUXWIGRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-2-10-21-18(22)16-11-14-8-9-15(12-17(14)26-20(16)24)25-19(23)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,21,22).
What are the key properties of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate?
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate is sourced from PubChem (CID 19185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).