4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide

C22H20N2O6 — CID 1351731

IUPAC4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-20-12-18(19(24(26)27)13-21(20)29-2)22(25)23-16-8-10-17(11-9-16)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyHDRYWKMUNVTWHG-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.44
Rot. Bonds8

About 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide

4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide (PubChem CID 1351731) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
PubChem CID1351731
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-20-12-18(19(24(26)27)13-21(20)29-2)22(25)23-16-8-10-17(11-9-16)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyHDRYWKMUNVTWHG-UHFFFAOYSA-N
XLogP4.44
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.44
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 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide (CID 1351731) is 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide is COc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The InChIKey is HDRYWKMUNVTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-20-12-18(19(24(26)27)13-21(20)29-2)22(25)23-16-8-10-17(11-9-16)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide?
4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide has a molecular weight of 408.41 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(4-phenylmethoxyphenyl)benzamide is sourced from PubChem (CID 1351731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).