[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate

C22H18N2O4 — CID 1244133

IUPAC[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H18N2O4/c1-15-8-10-19(16(2)12-15)23-14-17-9-11-21(20(13-17)24(26)27)28-22(25)18-6-4-3-5-7-18/h3-14H,1-2H3/b23-14+
InChIKeyMPUSFQNLQLGPKM-OEAKJJBVSA-N
MW374.40 g/mol
LogP5.18
Rot. Bonds5

About [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate

[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate (PubChem CID 1244133) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
PubChem CID1244133
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H18N2O4/c1-15-8-10-19(16(2)12-15)23-14-17-9-11-21(20(13-17)24(26)27)28-22(25)18-6-4-3-5-7-18/h3-14H,1-2H3/b23-14+
InChIKeyMPUSFQNLQLGPKM-OEAKJJBVSA-N
XLogP5.18
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate 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

[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 1244221
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The IUPAC name of [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate (CID 1244133) is [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The InChIKey is MPUSFQNLQLGPKM-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-15-8-10-19(16(2)12-15)23-14-17-9-11-21(20(13-17)24(26)27)28-22(25)18-6-4-3-5-7-18/h3-14H,1-2H3/b23-14+.
What are the key properties of [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate has a molecular weight of 374.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate is sourced from PubChem (CID 1244133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).