5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate

C21H15N2O6- — CID 7038362

IUPAC5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate
SMILESCc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(C(=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c1-13-5-10-19(18(11-13)21(25)26)22-20(24)14-3-2-4-17(12-14)29-16-8-6-15(7-9-16)23(27)28/h2-12H,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyIJEPWSGPDXSJMG-UHFFFAOYSA-M
MW391.36 g/mol
LogP3.31
Rot. Bonds6

About 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate

5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate (PubChem CID 7038362) has the molecular formula C21H15N2O6- and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Name5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate
PubChem CID7038362
Molecular FormulaC21H15N2O6-
Molecular Weight391.36 g/mol
Exact Mass391.09
IUPAC Name5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate
SMILESCc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(C(=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c1-13-5-10-19(18(11-13)21(25)26)22-20(24)14-3-2-4-17(12-14)29-16-8-6-15(7-9-16)23(27)28/h2-12H,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyIJEPWSGPDXSJMG-UHFFFAOYSA-M
XLogP3.31
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
3-(4-nitrophenoxy)benzoate
CID 3680439
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
CID 7927265
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
2-[(3-methylbenzoyl)amino]-N-(2-methyl-5-nitrophenyl)benzamide
CID 78794488
N-(2-methylphenyl)-3-phenoxybenzamide
CID 2097138

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate?
The IUPAC name of 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate (CID 7038362) is 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate.
What is the SMILES notation for 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate?
The canonical SMILES for 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate is Cc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(C(=O)[O-])c1.
What is the InChIKey of 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate?
The InChIKey is IJEPWSGPDXSJMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O6/c1-13-5-10-19(18(11-13)21(25)26)22-20(24)14-3-2-4-17(12-14)29-16-8-6-15(7-9-16)23(27)28/h2-12H,1H3,(H,22,24)(H,25,26)/p-1.
What are the key properties of 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate?
5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate has a molecular weight of 391.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 7038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).