(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate

C23H20N2O6 — CID 31668852

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H20N2O6/c1-30-21-12-11-18(25(28)29)14-17(21)15-31-23(27)19-9-5-6-10-20(19)24-22(26)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3,(H,24,26)
InChIKeyVFLUBZFVIWCOFO-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.14
Rot. Bonds8

About (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate

(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 31668852) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
PubChem CID31668852
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H20N2O6/c1-30-21-12-11-18(25(28)29)14-17(21)15-31-23(27)19-9-5-6-10-20(19)24-22(26)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3,(H,24,26)
InChIKeyVFLUBZFVIWCOFO-UHFFFAOYSA-N
XLogP4.14
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.14
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 (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate (CID 31668852) is (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1ccccc1NC(=O)Cc1ccccc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is VFLUBZFVIWCOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-30-21-12-11-18(25(28)29)14-17(21)15-31-23(27)19-9-5-6-10-20(19)24-22(26)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3,(H,24,26).
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate?
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 420.42 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 31668852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).