N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide

C23H15ClN2O6 — CID 1423526

IUPACN-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C23H15ClN2O6/c1-31-19-11-8-14(12-17(19)24)21(27)22-20(16-4-2-3-5-18(16)32-22)25-23(28)13-6-9-15(10-7-13)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyVFONXWIUPYBIBJ-UHFFFAOYSA-N
MW450.83 g/mol
LogP5.49
Rot. Bonds6

About N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide

N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide (PubChem CID 1423526) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
PubChem CID1423526
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC NameN-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C23H15ClN2O6/c1-31-19-11-8-14(12-17(19)24)21(27)22-20(16-4-2-3-5-18(16)32-22)25-23(28)13-6-9-15(10-7-13)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyVFONXWIUPYBIBJ-UHFFFAOYSA-N
XLogP5.49
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-fluorobenzamide
CID 18848021
(3-chloro-4-methoxyphenyl)-[3-[(2-chlorophenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110826567
[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
CID 18883737
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
3,5-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-hexoxybenzamide
CID 18848207
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
3-butoxy-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848018
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 35339570
3-[(4-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 3517374
3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
CID 18848131
(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
CID 110827505
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848000

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide (CID 1423526) is N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide is COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide?
The InChIKey is VFONXWIUPYBIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-31-19-11-8-14(12-17(19)24)21(27)22-20(16-4-2-3-5-18(16)32-22)25-23(28)13-6-9-15(10-7-13)26(29)30/h2-12H,1H3,(H,25,28).
What are the key properties of N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide?
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide has a molecular weight of 450.83 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 1423526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).