ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate

C17H15NO5 — CID 7056744

IUPACethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-2-23-17(20)15(16(19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)18(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyPFHCPTVVRFNNFH-HNNXBMFYSA-N
MW313.31 g/mol
LogP3.12
Rot. Bonds6

About ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate

ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate (PubChem CID 7056744) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
PubChem CID7056744
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-2-23-17(20)15(16(19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)18(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyPFHCPTVVRFNNFH-HNNXBMFYSA-N
XLogP3.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
CID 89447303
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
CID 134956496
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
2-(2-nitrophenyl)propanedioic acid
CID 18413218
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate (CID 7056744) is ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate is CCOC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate?
The InChIKey is PFHCPTVVRFNNFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-23-17(20)15(16(19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)18(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate has a molecular weight of 313.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 7056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).