[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate

C23H20N2O9 — CID 19186848

IUPAC[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C23H20N2O9/c26-21(13-32-16-7-4-15(5-8-16)25(29)30)33-17-6-3-14-10-19(23(28)34-20(14)11-17)22(27)24-12-18-2-1-9-31-18/h3-8,10-11,18H,1-2,9,12-13H2,(H,24,27)
InChIKeyVTKBSAHRDRMLHC-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.59
Rot. Bonds8

About [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate

[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 19186848) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
PubChem CID19186848
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C23H20N2O9/c26-21(13-32-16-7-4-15(5-8-16)25(29)30)33-17-6-3-14-10-19(23(28)34-20(14)11-17)22(27)24-12-18-2-1-9-31-18/h3-8,10-11,18H,1-2,9,12-13H2,(H,24,27)
InChIKeyVTKBSAHRDRMLHC-UHFFFAOYSA-N
XLogP2.59
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 2-(2-methylphenoxy)acetate
CID 19186964
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185742
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19186289
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate (CID 19186848) is [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is VTKBSAHRDRMLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O9/c26-21(13-32-16-7-4-15(5-8-16)25(29)30)33-17-6-3-14-10-19(23(28)34-20(14)11-17)22(27)24-12-18-2-1-9-31-18/h3-8,10-11,18H,1-2,9,12-13H2,(H,24,27).
What are the key properties of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 468.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 19186848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).