2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid

C21H19NO6 — CID 22684544

IUPAC2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
SMILESCC(C)NC(=O)c1cc2ccc(OC(C(=O)O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C21H19NO6/c1-12(2)22-19(23)16-10-14-8-9-15(11-17(14)28-21(16)26)27-18(20(24)25)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23)(H,24,25)
InChIKeyPEWJJJGHUKUFCY-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid

2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid (PubChem CID 22684544) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
PubChem CID22684544
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
SMILESCC(C)NC(=O)c1cc2ccc(OC(C(=O)O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C21H19NO6/c1-12(2)22-19(23)16-10-14-8-9-15(11-17(14)28-21(16)26)27-18(20(24)25)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23)(H,24,25)
InChIKeyPEWJJJGHUKUFCY-UHFFFAOYSA-N
XLogP3.14
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[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
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 19187459
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19186650

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid (CID 22684544) is 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid is CC(C)NC(=O)c1cc2ccc(OC(C(=O)O)c3ccccc3)cc2oc1=O.
What is the InChIKey of 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid?
The InChIKey is PEWJJJGHUKUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12(2)22-19(23)16-10-14-8-9-15(11-17(14)28-21(16)26)27-18(20(24)25)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid?
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid has a molecular weight of 381.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid is sourced from PubChem (CID 22684544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).