N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide

C25H35N2O6P — CID 54441476

IUPACN-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
SMILESCCCCCCOP(=O)(OCCCCCC)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H35N2O6P/c1-3-5-7-9-18-32-34(31,33-19-10-8-6-4-2)24-16-14-22(15-17-24)26-25(28)21-12-11-13-23(20-21)27(29)30/h11-17,20H,3-10,18-19H2,1-2H3,(H,26,28)
InChIKeyWOKGBMCDDALJTO-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.86
Rot. Bonds16

About N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide

N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide (PubChem CID 54441476) has the molecular formula C25H35N2O6P and a molecular weight of 490.54 g/mol. Its IUPAC name is N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
PubChem CID54441476
Molecular FormulaC25H35N2O6P
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC NameN-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
SMILESCCCCCCOP(=O)(OCCCCCC)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H35N2O6P/c1-3-5-7-9-18-32-34(31,33-19-10-8-6-4-2)24-16-14-22(15-17-24)26-25(28)21-12-11-13-23(20-21)27(29)30/h11-17,20H,3-10,18-19H2,1-2H3,(H,26,28)
InChIKeyWOKGBMCDDALJTO-UHFFFAOYSA-N
XLogP6.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
CID 18848538
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908

Frequently Asked Questions

What is the IUPAC name of N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide?
The IUPAC name of N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide (CID 54441476) is N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide is CCCCCCOP(=O)(OCCCCCC)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide?
The InChIKey is WOKGBMCDDALJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O6P/c1-3-5-7-9-18-32-34(31,33-19-10-8-6-4-2)24-16-14-22(15-17-24)26-25(28)21-12-11-13-23(20-21)27(29)30/h11-17,20H,3-10,18-19H2,1-2H3,(H,26,28).
What are the key properties of N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide?
N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide has a molecular weight of 490.54 g/mol, XLogP of 6.86, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 54441476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).