N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide

C24H19N3O6 — CID 16814634

IUPACN-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O6/c1-2-32-18-12-10-16(11-13-18)25-24(29)22-21(19-8-3-4-9-20(19)33-22)26-23(28)15-6-5-7-17(14-15)27(30)31/h3-14H,2H2,1H3,(H,25,29)(H,26,28)
InChIKeyVLHHRQWRCIYHMO-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.24
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide

N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide (PubChem CID 16814634) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
PubChem CID16814634
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC NameN-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O6/c1-2-32-18-12-10-16(11-13-18)25-24(29)22-21(19-8-3-4-9-20(19)33-22)26-23(28)15-6-5-7-17(14-15)27(30)31/h3-14H,2H2,1H3,(H,25,29)(H,26,28)
InChIKeyVLHHRQWRCIYHMO-UHFFFAOYSA-N
XLogP5.24
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
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

3-benzamido-N-(4-ethoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875337
3-[(4-ethoxybenzoyl)amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 20875380
N-(4-ethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875357
4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide
CID 18847930
3-(butanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160085
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814793
N-(4-ethoxyphenyl)dibenzofuran-2-carboxamide
CID 18876152
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide (CID 16814634) is N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide is CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide?
The InChIKey is VLHHRQWRCIYHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-2-32-18-12-10-16(11-13-18)25-24(29)22-21(19-8-3-4-9-20(19)33-22)26-23(28)15-6-5-7-17(14-15)27(30)31/h3-14H,2H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide?
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16814634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).