[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate

C23H22N2O5 — CID 171976854

IUPAC[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc3c(c2c1/C=N/c1ccc(C)cc1C)CCCC3
InChIInChI=1S/C23H22N2O5/c1-13-8-9-18(14(2)10-13)24-12-17-22-16-6-4-5-7-20(16)30-21(22)11-19(25(27)28)23(17)29-15(3)26/h8-12H,4-7H2,1-3H3/b24-12+
InChIKeyMTJQODLXOWBHIK-WYMPLXKRSA-N
MW406.44 g/mol
LogP5.51
Rot. Bonds4

About [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate

[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate (PubChem CID 171976854) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate
PubChem CID171976854
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate
SMILESCC(=O)Oc1c([N+](=O)[O-])cc2oc3c(c2c1/C=N/c1ccc(C)cc1C)CCCC3
InChIInChI=1S/C23H22N2O5/c1-13-8-9-18(14(2)10-13)24-12-17-22-16-6-4-5-7-20(16)30-21(22)11-19(25(27)28)23(17)29-15(3)26/h8-12H,4-7H2,1-3H3/b24-12+
InChIKeyMTJQODLXOWBHIK-WYMPLXKRSA-N
XLogP5.51
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate 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

1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
CID 7407573
1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
CID 7370896
1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 171976999
[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244133
(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
CID 1418956
N-[(E)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]naphthalene-1-carboxamide
CID 135648550
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892
4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol
CID 171977128
2-[(2,4-dimethylphenyl)iminomethyl]-6-methyl-4-nitrophenol
CID 902425
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate?
The IUPAC name of [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate (CID 171976854) is [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate.
What is the SMILES notation for [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate?
The canonical SMILES for [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate is CC(=O)Oc1c([N+](=O)[O-])cc2oc3c(c2c1/C=N/c1ccc(C)cc1C)CCCC3.
What is the InChIKey of [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate?
The InChIKey is MTJQODLXOWBHIK-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13-8-9-18(14(2)10-13)24-12-17-22-16-6-4-5-7-20(16)30-21(22)11-19(25(27)28)23(17)29-15(3)26/h8-12H,4-7H2,1-3H3/b24-12+.
What are the key properties of [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate?
[1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate has a molecular weight of 406.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-yl] acetate is sourced from PubChem (CID 171976854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).