N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide

C23H23N2O7P — CID 86589710

IUPACN-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
SMILESCCOP(=O)(OCC)c1cccc(Oc2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23N2O7P/c1-3-30-33(29,31-4-2)20-12-8-11-19(16-20)32-22-14-6-5-13-21(22)24-23(26)17-9-7-10-18(15-17)25(27)28/h5-16H,3-4H2,1-2H3,(H,24,26)
InChIKeyLBMIGIDEHOCOEI-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.53
Rot. Bonds10

About N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide

N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide (PubChem CID 86589710) has the molecular formula C23H23N2O7P and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
PubChem CID86589710
Molecular FormulaC23H23N2O7P
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC NameN-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
SMILESCCOP(=O)(OCC)c1cccc(Oc2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23N2O7P/c1-3-30-33(29,31-4-2)20-12-8-11-19(16-20)32-22-14-6-5-13-21(22)24-23(26)17-9-7-10-18(15-17)25(27)28/h5-16H,3-4H2,1-2H3,(H,24,26)
InChIKeyLBMIGIDEHOCOEI-UHFFFAOYSA-N
XLogP5.53
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
CID 18506192
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
CID 54441476
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide (CID 86589710) is N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide is CCOP(=O)(OCC)c1cccc(Oc2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide?
The InChIKey is LBMIGIDEHOCOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O7P/c1-3-30-33(29,31-4-2)20-12-8-11-19(16-20)32-22-14-6-5-13-21(22)24-23(26)17-9-7-10-18(15-17)25(27)28/h5-16H,3-4H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide?
N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide has a molecular weight of 470.42 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 86589710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).