3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid

C23H20N2O5 — CID 84558839

IUPAC3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c1-2-17-8-3-4-12-21(17)24(15-16-7-5-10-19(13-16)23(27)28)22(26)18-9-6-11-20(14-18)25(29)30/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyUDSMUIOFENEVTK-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.70
Rot. Bonds7

About 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid

3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid (PubChem CID 84558839) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
PubChem CID84558839
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c1-2-17-8-3-4-12-21(17)24(15-16-7-5-10-19(13-16)23(27)28)22(26)18-9-6-11-20(14-18)25(29)30/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyUDSMUIOFENEVTK-UHFFFAOYSA-N
XLogP4.70
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
CID 84559807
3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84559768
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
N-(2-nitrophenyl)-N-[(3-nitrophenyl)methyl]acetamide
CID 165345947
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41116041
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
benzamide;3-nitrobenzoic acid
CID 139144379
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid (CID 84558839) is 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid is CCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid?
The InChIKey is UDSMUIOFENEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-2-17-8-3-4-12-21(17)24(15-16-7-5-10-19(13-16)23(27)28)22(26)18-9-6-11-20(14-18)25(29)30/h3-14H,2,15H2,1H3,(H,27,28).
What are the key properties of 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid?
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid has a molecular weight of 404.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid is sourced from PubChem (CID 84558839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).