3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

C22H13F2N3O5 — CID 16814793

IUPAC3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H13F2N3O5/c23-16-10-5-12(11-17(16)24)21(28)26-19-15-3-1-2-4-18(15)32-20(19)22(29)25-13-6-8-14(9-7-13)27(30)31/h1-11H,(H,25,29)(H,26,28)
InChIKeyLQGDAXHUMRGPIG-UHFFFAOYSA-N
MW437.36 g/mol
LogP5.12
Rot. Bonds5

About 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (PubChem CID 16814793) has the molecular formula C22H13F2N3O5 and a molecular weight of 437.36 g/mol. Its IUPAC name is 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
PubChem CID16814793
Molecular FormulaC22H13F2N3O5
Molecular Weight437.36 g/mol
Exact Mass437.08
IUPAC Name3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H13F2N3O5/c23-16-10-5-12(11-17(16)24)21(28)26-19-15-3-1-2-4-18(15)32-20(19)22(29)25-13-6-8-14(9-7-13)27(30)31/h1-11H,(H,25,29)(H,26,28)
InChIKeyLQGDAXHUMRGPIG-UHFFFAOYSA-N
XLogP5.12
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
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

3-benzamido-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7204931
3-(butanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160085
3-(cyclopentanecarbonylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160097
3-[(4-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 3517374
3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160091
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814848
3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7501910
N-(3,4-difluorophenyl)-3-(2-ethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7501899
N-(3,4-difluorophenyl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7501898
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 9076846
N-(3,4-difluorophenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 71962835

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (CID 16814793) is 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is O=C(Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is LQGDAXHUMRGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O5/c23-16-10-5-12(11-17(16)24)21(28)26-19-15-3-1-2-4-18(15)32-20(19)22(29)25-13-6-8-14(9-7-13)27(30)31/h1-11H,(H,25,29)(H,26,28).
What are the key properties of 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16814793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).