2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid

C19H19NO6 — CID 141211626

IUPAC2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid
SMILESCCC(OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C19H19NO6/c1-3-16(13-7-5-4-6-8-13)26-19(23)17(18(21)22)14-9-10-15(20(24)25)12(2)11-14/h4-11,16-17H,3H2,1-2H3,(H,21,22)
InChIKeyZSFCYMFRTHSZDW-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.77
Rot. Bonds7

About 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid

2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid (PubChem CID 141211626) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid
PubChem CID141211626
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid
SMILESCCC(OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C19H19NO6/c1-3-16(13-7-5-4-6-8-13)26-19(23)17(18(21)22)14-9-10-15(20(24)25)12(2)11-14/h4-11,16-17H,3H2,1-2H3,(H,21,22)
InChIKeyZSFCYMFRTHSZDW-UHFFFAOYSA-N
XLogP3.77
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
CID 2794109
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
CID 118919044

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid (CID 141211626) is 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid is CCC(OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1.
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid?
The InChIKey is ZSFCYMFRTHSZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-16(13-7-5-4-6-8-13)26-19(23)17(18(21)22)14-9-10-15(20(24)25)12(2)11-14/h4-11,16-17H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid?
2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid has a molecular weight of 357.36 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid is sourced from PubChem (CID 141211626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).