methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate

C18H18N2O6 — CID 69402514

IUPACmethyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O
InChIInChI=1S/C18H18N2O6/c1-12(21)26-17-8-5-14(11-16(17)18(22)25-2)19-10-9-13-3-6-15(7-4-13)20(23)24/h3-8,11,19H,9-10H2,1-2H3
InChIKeyQUOQBLYQEKBXMC-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate

methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate (PubChem CID 69402514) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
PubChem CID69402514
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O
InChIInChI=1S/C18H18N2O6/c1-12(21)26-17-8-5-14(11-16(17)18(22)25-2)19-10-9-13-3-6-15(7-4-13)20(23)24/h3-8,11,19H,9-10H2,1-2H3
InChIKeyQUOQBLYQEKBXMC-UHFFFAOYSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.96
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
CID 142683865
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
CID 159923286
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate (CID 69402514) is methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate is COC(=O)c1cc(NCCc2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate?
The InChIKey is QUOQBLYQEKBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(21)26-17-8-5-14(11-16(17)18(22)25-2)19-10-9-13-3-6-15(7-4-13)20(23)24/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate?
methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate has a molecular weight of 358.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate is sourced from PubChem (CID 69402514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).