[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate

C22H17N3O9 — CID 22010896

IUPAC[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Nc2ccccc2OC(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O9/c1-32-19-11-13(7-9-16(19)24(28)29)21(26)23-15-5-3-4-6-18(15)34-22(27)14-8-10-17(25(30)31)20(12-14)33-2/h3-12H,1-2H3,(H,23,26)
InChIKeyBUTJNYFKIKKGEA-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.99
Rot. Bonds8

About [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate

[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate (PubChem CID 22010896) has the molecular formula C22H17N3O9 and a molecular weight of 467.39 g/mol. Its IUPAC name is [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
PubChem CID22010896
Molecular FormulaC22H17N3O9
Molecular Weight467.39 g/mol
Exact Mass467.10
IUPAC Name[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Nc2ccccc2OC(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O9/c1-32-19-11-13(7-9-16(19)24(28)29)21(26)23-15-5-3-4-6-18(15)34-22(27)14-8-10-17(25(30)31)20(12-14)33-2/h3-12H,1-2H3,(H,23,26)
InChIKeyBUTJNYFKIKKGEA-UHFFFAOYSA-N
XLogP3.99
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
2,3,4-trifluoro-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 110317070
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
N-(6-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602234
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate?
The IUPAC name of [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate (CID 22010896) is [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate.
What is the SMILES notation for [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate?
The canonical SMILES for [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate is COc1cc(C(=O)Nc2ccccc2OC(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate?
The InChIKey is BUTJNYFKIKKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O9/c1-32-19-11-13(7-9-16(19)24(28)29)21(26)23-15-5-3-4-6-18(15)34-22(27)14-8-10-17(25(30)31)20(12-14)33-2/h3-12H,1-2H3,(H,23,26).
What are the key properties of [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate?
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate has a molecular weight of 467.39 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate is sourced from PubChem (CID 22010896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).