butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate

C21H24N2O6 — CID 84549806

IUPACbutyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O6/c1-2-3-13-29-21(25)16-8-6-9-17(15-16)22-20(24)12-7-14-28-19-11-5-4-10-18(19)23(26)27/h4-6,8-11,15H,2-3,7,12-14H2,1H3,(H,22,24)
InChIKeyOQNAVVVSURADFO-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.35
Rot. Bonds11

About butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate

butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate (PubChem CID 84549806) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
PubChem CID84549806
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namebutyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O6/c1-2-3-13-29-21(25)16-8-6-9-17(15-16)22-20(24)12-7-14-28-19-11-5-4-10-18(19)23(26)27/h4-6,8-11,15H,2-3,7,12-14H2,1H3,(H,22,24)
InChIKeyOQNAVVVSURADFO-UHFFFAOYSA-N
XLogP4.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549843
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
CID 18979388
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The IUPAC name of butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate (CID 84549806) is butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate.
What is the SMILES notation for butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The canonical SMILES for butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The InChIKey is OQNAVVVSURADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-2-3-13-29-21(25)16-8-6-9-17(15-16)22-20(24)12-7-14-28-19-11-5-4-10-18(19)23(26)27/h4-6,8-11,15H,2-3,7,12-14H2,1H3,(H,22,24).
What are the key properties of butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate is sourced from PubChem (CID 84549806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).