[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate

C22H21NO5 — CID 19185737

IUPAC[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
SMILESCC(C)NC(=O)c1cc2ccc(OC(=O)CCc3ccccc3)cc2oc1=O
InChIInChI=1S/C22H21NO5/c1-14(2)23-21(25)18-12-16-9-10-17(13-19(16)28-22(18)26)27-20(24)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,23,25)
InChIKeyLCIRDPPUGOCKAY-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.47
Rot. Bonds6

About [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate (PubChem CID 19185737) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
PubChem CID19185737
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
SMILESCC(C)NC(=O)c1cc2ccc(OC(=O)CCc3ccccc3)cc2oc1=O
InChIInChI=1S/C22H21NO5/c1-14(2)23-21(25)18-12-16-9-10-17(13-19(16)28-22(18)26)27-20(24)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,23,25)
InChIKeyLCIRDPPUGOCKAY-UHFFFAOYSA-N
XLogP3.47
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.47
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

[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185742
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 19187459
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187487
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate?
The IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate (CID 19185737) is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate.
What is the SMILES notation for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate?
The canonical SMILES for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate is CC(C)NC(=O)c1cc2ccc(OC(=O)CCc3ccccc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate?
The InChIKey is LCIRDPPUGOCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(2)23-21(25)18-12-16-9-10-17(13-19(16)28-22(18)26)27-20(24)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate?
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate has a molecular weight of 379.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate is sourced from PubChem (CID 19185737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).