[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate

C19H17NO6 — CID 53467894

IUPAC[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6/c1-25-19(22)17(26-18(21)15-10-6-3-7-11-15)12-16(13-20(23)24)14-8-4-2-5-9-14/h2-12,16H,13H2,1H3/b17-12-/t16-/m0/s1
InChIKeyDAIIQTKXHWPIQM-BQGMYUGNSA-N
MW355.35 g/mol
LogP2.96
Rot. Bonds7

About [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate

[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate (PubChem CID 53467894) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate
PubChem CID53467894
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6/c1-25-19(22)17(26-18(21)15-10-6-3-7-11-15)12-16(13-20(23)24)14-8-4-2-5-9-14/h2-12,16H,13H2,1H3/b17-12-/t16-/m0/s1
InChIKeyDAIIQTKXHWPIQM-BQGMYUGNSA-N
XLogP2.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
CID 53468118
[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
CID 56655292
[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
CID 53386632
[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
CID 134873004
[nitro(phenyl)methyl] benzoate
CID 87645389
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2-nitro-1-phenylethyl) formate
CID 57260888
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941

Frequently Asked Questions

What is the IUPAC name of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate?
The IUPAC name of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate (CID 53467894) is [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate.
What is the SMILES notation for [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate?
The canonical SMILES for [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate is COC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate?
The InChIKey is DAIIQTKXHWPIQM-BQGMYUGNSA-N. The full InChI is InChI=1S/C19H17NO6/c1-25-19(22)17(26-18(21)15-10-6-3-7-11-15)12-16(13-20(23)24)14-8-4-2-5-9-14/h2-12,16H,13H2,1H3/b17-12-/t16-/m0/s1.
What are the key properties of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate?
[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate has a molecular weight of 355.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate is sourced from PubChem (CID 53467894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).