N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide

C23H16N2O6 — CID 4069126

IUPACN-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H16N2O6/c1-30-19-12-11-15(25(28)29)13-18(19)24-22(26)21-20(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23(27)31-21/h2-13H,1H3,(H,24,26)
InChIKeyFZRHGULYZJMYFD-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.63
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide (PubChem CID 4069126) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
PubChem CID4069126
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H16N2O6/c1-30-19-12-11-15(25(28)29)13-18(19)24-22(26)21-20(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23(27)31-21/h2-13H,1H3,(H,24,26)
InChIKeyFZRHGULYZJMYFD-UHFFFAOYSA-N
XLogP4.63
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide (CID 4069126) is N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The InChIKey is FZRHGULYZJMYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-30-19-12-11-15(25(28)29)13-18(19)24-22(26)21-20(14-7-3-2-4-8-14)16-9-5-6-10-17(16)23(27)31-21/h2-13H,1H3,(H,24,26).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide has a molecular weight of 416.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide is sourced from PubChem (CID 4069126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).