N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide

C19H14Cl2N2O5 — CID 67695052

IUPACN-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide
SMILESCCc1oc2c(NC(=O)c3c(Cl)ccc([N+](=O)[O-])c3Cl)cccc2c1C(C)=O
InChIInChI=1S/C19H14Cl2N2O5/c1-3-14-15(9(2)24)10-5-4-6-12(18(10)28-14)22-19(25)16-11(20)7-8-13(17(16)21)23(26)27/h4-8H,3H2,1-2H3,(H,22,25)
InChIKeyVWLDMGITVKBODL-UHFFFAOYSA-N
MW421.24 g/mol
LogP5.67
Rot. Bonds5

About N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide

N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide (PubChem CID 67695052) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide
PubChem CID67695052
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC NameN-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide
SMILESCCc1oc2c(NC(=O)c3c(Cl)ccc([N+](=O)[O-])c3Cl)cccc2c1C(C)=O
InChIInChI=1S/C19H14Cl2N2O5/c1-3-14-15(9(2)24)10-5-4-6-12(18(10)28-14)22-19(25)16-11(20)7-8-13(17(16)21)23(26)27/h4-8H,3H2,1-2H3,(H,22,25)
InChIKeyVWLDMGITVKBODL-UHFFFAOYSA-N
XLogP5.67
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.24
LogP ≤ 55.67
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'}

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Related Compounds

1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
2,6-dichloro-3-[(dimethylamino)methyl]-N-(2,3-dimethyl-1-benzofuran-7-yl)benzamide
CID 70201589
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
[7-[(2,6-dichlorobenzoyl)amino]-2-methyl-1-benzofuran-3-yl]methyl acetate
CID 70198733
N-[3-(2-amino-2-oxoethyl)-2-methyl-1-benzofuran-7-yl]-2,6-dichlorobenzamide
CID 139721678
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
2,4,6-trichloro-N-(2,3-dimethyl-1-benzofuran-7-yl)benzamide
CID 70200090
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
2,6-dichloro-3-[[2-(dimethylamino)acetyl]amino]-N-(6,7,8,9-tetrahydrodibenzofuran-4-yl)benzamide
CID 70199710
2,6-dichloro-N-(2-methyl-3-pyridin-2-yl-1-benzofuran-7-yl)benzamide
CID 70201545
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115931017

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide?
The IUPAC name of N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide (CID 67695052) is N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide?
The canonical SMILES for N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide is CCc1oc2c(NC(=O)c3c(Cl)ccc([N+](=O)[O-])c3Cl)cccc2c1C(C)=O.
What is the InChIKey of N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide?
The InChIKey is VWLDMGITVKBODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c1-3-14-15(9(2)24)10-5-4-6-12(18(10)28-14)22-19(25)16-11(20)7-8-13(17(16)21)23(26)27/h4-8H,3H2,1-2H3,(H,22,25).
What are the key properties of N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide?
N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide has a molecular weight of 421.24 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-ethyl-1-benzofuran-7-yl)-2,6-dichloro-3-nitrobenzamide is sourced from PubChem (CID 67695052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).