7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid

C15H19NO6 — CID 69457422

IUPAC7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
SMILESCCOC(=O)CC(c1ccccc1)C(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-2-22-15(19)10-12(11-6-4-3-5-7-11)13(16(20)21)8-9-14(17)18/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)
InChIKeyRTYDELNFKZGAMD-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.23
Rot. Bonds9

About 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid

7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid (PubChem CID 69457422) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid.

Molecular Properties

Compound Name7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
PubChem CID69457422
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
SMILESCCOC(=O)CC(c1ccccc1)C(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-2-22-15(19)10-12(11-6-4-3-5-7-11)13(16(20)21)8-9-14(17)18/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)
InChIKeyRTYDELNFKZGAMD-UHFFFAOYSA-N
XLogP2.23
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate
CID 56958833
2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
CID 545685
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
CID 101342280
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
CID 102231153
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid?
The IUPAC name of 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid (CID 69457422) is 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid.
What is the SMILES notation for 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid?
The canonical SMILES for 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid is CCOC(=O)CC(c1ccccc1)C(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid?
The InChIKey is RTYDELNFKZGAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-2-22-15(19)10-12(11-6-4-3-5-7-11)13(16(20)21)8-9-14(17)18/h3-7,12-13H,2,8-10H2,1H3,(H,17,18).
What are the key properties of 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid?
7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid is sourced from PubChem (CID 69457422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).