4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide

C21H16N2O5 — CID 8534889

IUPAC4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H16N2O5/c24-13-17-12-19(23(26)27)10-11-20(17)28-14-15-6-8-16(9-7-15)21(25)22-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,25)
InChIKeyLBUONIIJYJRMPA-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.24
Rot. Bonds7

About 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide

4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide (PubChem CID 8534889) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
PubChem CID8534889
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H16N2O5/c24-13-17-12-19(23(26)27)10-11-20(17)28-14-15-6-8-16(9-7-15)21(25)22-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,25)
InChIKeyLBUONIIJYJRMPA-UHFFFAOYSA-N
XLogP4.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
4-[(2-nitro-3-pyridinyl)oxymethyl]-N-phenylbenzamide
CID 40662450
4-[[2-(2-formyl-4-nitrophenoxy)acetyl]amino]-N-methylbenzamide
CID 27972767
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
N-(4-nitro-2-phenylmethoxyphenyl)naphthalene-2-carboxamide
CID 24807044
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412

Frequently Asked Questions

What is the IUPAC name of 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The IUPAC name of 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide (CID 8534889) is 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide is O=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The InChIKey is LBUONIIJYJRMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-13-17-12-19(23(26)27)10-11-20(17)28-14-15-6-8-16(9-7-15)21(25)22-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,25).
What are the key properties of 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide?
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide has a molecular weight of 376.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide is sourced from PubChem (CID 8534889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).