3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide

C22H20N2O6 — CID 56946831

IUPAC3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)23-17-11-15(9-10-18(17)24(26)27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,25)
InChIKeyCYQMMYJBAWFSTD-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.54
Rot. Bonds7

About 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide

3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide (PubChem CID 56946831) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide
PubChem CID56946831
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)23-17-11-15(9-10-18(17)24(26)27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,25)
InChIKeyCYQMMYJBAWFSTD-UHFFFAOYSA-N
XLogP4.54
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.54
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 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide (CID 56946831) is 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide is COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide?
The InChIKey is CYQMMYJBAWFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)23-17-11-15(9-10-18(17)24(26)27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,25).
What are the key properties of 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide?
3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide has a molecular weight of 408.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide is sourced from PubChem (CID 56946831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).