propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate

C18H17N3O7 — CID 19174873

IUPACpropan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-10(2)28-18(23)12-4-6-14(7-5-12)19-17(22)13-8-15(20(24)25)11(3)16(9-13)21(26)27/h4-10H,1-3H3,(H,19,22)
InChIKeyDBJSAESTMVUTHF-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.63
Rot. Bonds6

About propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate

propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate (PubChem CID 19174873) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
PubChem CID19174873
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Namepropan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-10(2)28-18(23)12-4-6-14(7-5-12)19-17(22)13-8-15(20(24)25)11(3)16(9-13)21(26)27/h4-10H,1-3H3,(H,19,22)
InChIKeyDBJSAESTMVUTHF-UHFFFAOYSA-N
XLogP3.63
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate (CID 19174873) is propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate is Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
The InChIKey is DBJSAESTMVUTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-10(2)28-18(23)12-4-6-14(7-5-12)19-17(22)13-8-15(20(24)25)11(3)16(9-13)21(26)27/h4-10H,1-3H3,(H,19,22).
What are the key properties of propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate?
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate has a molecular weight of 387.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate is sourced from PubChem (CID 19174873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).