methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate

C18H17ClN2O6 — CID 84549620

IUPACmethyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-26-18(23)12-8-9-13(19)14(11-12)20-17(22)7-4-10-27-16-6-3-2-5-15(16)21(24)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,22)
InChIKeyFXFAMLIECLHATC-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.83
Rot. Bonds8

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

methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate (PubChem CID 84549620) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
PubChem CID84549620
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Namemethyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-26-18(23)12-8-9-13(19)14(11-12)20-17(22)7-4-10-27-16-6-3-2-5-15(16)21(24)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,22)
InChIKeyFXFAMLIECLHATC-UHFFFAOYSA-N
XLogP3.83
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.83
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

N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
dimethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1126054
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549843
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate (CID 84549620) is methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
The InChIKey is FXFAMLIECLHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-26-18(23)12-8-9-13(19)14(11-12)20-17(22)7-4-10-27-16-6-3-2-5-15(16)21(24)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,22).
What are the key properties of methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate?
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate has a molecular weight of 392.80 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate is sourced from PubChem (CID 84549620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).