4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide

C24H22N2O5 — CID 26842034

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide
SMILESCC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2O1
InChIInChI=1S/C24H22N2O5/c1-24(2)14-18-5-3-8-21(22(18)31-24)30-15-16-9-11-17(12-10-16)23(27)25-19-6-4-7-20(13-19)26(28)29/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyPYDYVOTYVODEKM-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.14
Rot. Bonds6

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide (PubChem CID 26842034) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide
PubChem CID26842034
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide
SMILESCC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2O1
InChIInChI=1S/C24H22N2O5/c1-24(2)14-18-5-3-8-21(22(18)31-24)30-15-16-9-11-17(12-10-16)23(27)25-19-6-4-7-20(13-19)26(28)29/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyPYDYVOTYVODEKM-UHFFFAOYSA-N
XLogP5.14
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide 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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-methoxyphenyl)benzamide
CID 26842036
N-(3,4-dichlorophenyl)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 26842050
2-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoyl]amino]benzamide
CID 26842085
N-[(2-chlorophenyl)methyl]-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 26842014
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
3-ethoxy-N-(3-nitrophenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39269336
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide (CID 26842034) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide is CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2O1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is PYDYVOTYVODEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-24(2)14-18-5-3-8-21(22(18)31-24)30-15-16-9-11-17(12-10-16)23(27)25-19-6-4-7-20(13-19)26(28)29/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide has a molecular weight of 418.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 26842034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).