3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

C24H19N3O6 — CID 16814848

IUPAC3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C24H19N3O6/c1-15-6-2-4-8-19(15)32-14-21(28)26-22-18-7-3-5-9-20(18)33-23(22)24(29)25-16-10-12-17(13-11-16)27(30)31/h2-13H,14H2,1H3,(H,25,29)(H,26,28)
InChIKeySXDNBUOUKYMMAS-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.92
Rot. Bonds7

About 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (PubChem CID 16814848) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
PubChem CID16814848
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C24H19N3O6/c1-15-6-2-4-8-19(15)32-14-21(28)26-22-18-7-3-5-9-20(18)33-23(22)24(29)25-16-10-12-17(13-11-16)27(30)31/h2-13H,14H2,1H3,(H,25,29)(H,26,28)
InChIKeySXDNBUOUKYMMAS-UHFFFAOYSA-N
XLogP4.92
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.92
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-(butanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160085
3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160091
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16814466
3-(cyclopentanecarbonylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160097
N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-nitrophenoxy)acetamide
CID 1418905
3-[[2-(3-methoxyphenoxy)acetyl]amino]-N-(3-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875154
3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814793
N-[4-(methylamino)-2-oxochromen-3-yl]-2-(2-methylphenoxy)acetamide
CID 22433883
N-(2-acetyl-1-benzofuran-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 17427447
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-(2-methylphenoxy)acetamide
CID 22433885

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (CID 16814848) is 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is Cc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is SXDNBUOUKYMMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-15-6-2-4-8-19(15)32-14-21(28)26-22-18-7-3-5-9-20(18)33-23(22)24(29)25-16-10-12-17(13-11-16)27(30)31/h2-13H,14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16814848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).