N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C24H18N2O6 — CID 4057645

IUPACN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C24H18N2O6/c1-14-7-9-15(10-8-14)21-17-5-3-4-6-18(17)24(28)32-22(21)23(27)25-19-13-16(26(29)30)11-12-20(19)31-2/h3-13H,1-2H3,(H,25,27)
InChIKeyVJOJKBWMURHMKO-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.94
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4057645) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4057645
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C24H18N2O6/c1-14-7-9-15(10-8-14)21-17-5-3-4-6-18(17)24(28)32-22(21)23(27)25-19-13-16(26(29)30)11-12-20(19)31-2/h3-13H,1-2H3,(H,25,27)
InChIKeyVJOJKBWMURHMKO-UHFFFAOYSA-N
XLogP4.94
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.94
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)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4057645) is N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is VJOJKBWMURHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-14-7-9-15(10-8-14)21-17-5-3-4-6-18(17)24(28)32-22(21)23(27)25-19-13-16(26(29)30)11-12-20(19)31-2/h3-13H,1-2H3,(H,25,27).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 4.94, 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)-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4057645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).