3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide

C26H21Cl2NO4 — CID 59788916

IUPAC3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3c(C)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C26H21Cl2NO4/c1-15-20-8-6-17(16-4-3-5-18(12-16)26(31)29-10-11-32-2)13-23(20)33-25(15)24(30)21-9-7-19(27)14-22(21)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,31)
InChIKeyHCCWUAJBBJRVLR-UHFFFAOYSA-N
MW482.36 g/mol
LogP6.32
Rot. Bonds7

About 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide

3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59788916) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide
PubChem CID59788916
Molecular FormulaC26H21Cl2NO4
Molecular Weight482.36 g/mol
Exact Mass481.08
IUPAC Name3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3c(C)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C26H21Cl2NO4/c1-15-20-8-6-17(16-4-3-5-18(12-16)26(31)29-10-11-32-2)13-23(20)33-25(15)24(30)21-9-7-19(27)14-22(21)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,31)
InChIKeyHCCWUAJBBJRVLR-UHFFFAOYSA-N
XLogP6.32
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide (CID 59788916) is 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2ccc3c(C)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.
What is the InChIKey of 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is HCCWUAJBBJRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c1-15-20-8-6-17(16-4-3-5-18(12-16)26(31)29-10-11-32-2)13-23(20)33-25(15)24(30)21-9-7-19(27)14-22(21)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,31).
What are the key properties of 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide?
3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 482.36 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorobenzoyl)-3-methyl-1-benzofuran-6-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59788916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).