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

C23H17N3O5 — CID 22776431

IUPACN-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5/c1-14-6-7-16(12-19(14)26(29)30)22(27)24-17-8-10-18(11-9-17)25-23(28)21-13-15-4-2-3-5-20(15)31-21/h2-13H,1H3,(H,24,27)(H,25,28)
InChIKeyKXXKKVDLQJPEJS-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.15
Rot. Bonds5

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

N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 22776431) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID22776431
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC NameN-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5/c1-14-6-7-16(12-19(14)26(29)30)22(27)24-17-8-10-18(11-9-17)25-23(28)21-13-15-4-2-3-5-20(15)31-21/h2-13H,1H3,(H,24,27)(H,25,28)
InChIKeyKXXKKVDLQJPEJS-UHFFFAOYSA-N
XLogP5.15
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.15
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

N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide (CID 22776431) is N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is KXXKKVDLQJPEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-14-6-7-16(12-19(14)26(29)30)22(27)24-17-8-10-18(11-9-17)25-23(28)21-13-15-4-2-3-5-20(15)31-21/h2-13H,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 22776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).