(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate

C18H16N2O6 — CID 8763778

IUPAC(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O6/c1-12(21)13-4-8-16(9-5-13)26-17(22)10-11-19-18(23)14-2-6-15(7-3-14)20(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyRIFWIRUYZBHOFS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.52
Rot. Bonds7

About (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate

(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 8763778) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID8763778
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O6/c1-12(21)13-4-8-16(9-5-13)26-17(22)10-11-19-18(23)14-2-6-15(7-3-14)20(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyRIFWIRUYZBHOFS-UHFFFAOYSA-N
XLogP2.52
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 19195677
(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 9043385
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate (CID 8763778) is (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate is CC(=O)c1ccc(OC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is RIFWIRUYZBHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-12(21)13-4-8-16(9-5-13)26-17(22)10-11-19-18(23)14-2-6-15(7-3-14)20(24)25/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 356.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 8763778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).