[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate

C21H18N2O7 — CID 19186090

IUPAC[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc3cc(C(=O)NC(C)C)c(=O)oc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O7/c1-11(2)22-19(24)16-8-13-6-7-15(10-18(13)30-21(16)26)29-20(25)14-5-4-12(3)17(9-14)23(27)28/h4-11H,1-3H3,(H,22,24)
InChIKeyDMZRMXRUEDKPLI-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.37
Rot. Bonds5

About [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate

[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate (PubChem CID 19186090) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
PubChem CID19186090
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc3cc(C(=O)NC(C)C)c(=O)oc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O7/c1-11(2)22-19(24)16-8-13-6-7-15(10-18(13)30-21(16)26)29-20(25)14-5-4-12(3)17(9-14)23(27)28/h4-11H,1-3H3,(H,22,24)
InChIKeyDMZRMXRUEDKPLI-UHFFFAOYSA-N
XLogP3.37
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[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
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
CID 19186112
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate (CID 19186090) is [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2ccc3cc(C(=O)NC(C)C)c(=O)oc3c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is DMZRMXRUEDKPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-11(2)22-19(24)16-8-13-6-7-15(10-18(13)30-21(16)26)29-20(25)14-5-4-12(3)17(9-14)23(27)28/h4-11H,1-3H3,(H,22,24).
What are the key properties of [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate?
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 410.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19186090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).