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

C19H16BrNO6 — CID 53468118

IUPAC[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO6/c1-26-19(23)17(27-18(22)14-7-9-16(20)10-8-14)11-15(12-21(24)25)13-5-3-2-4-6-13/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1
InChIKeyFVJAOFDEWGUOLX-ZCQLHAAUSA-N
MW434.24 g/mol
LogP3.72
Rot. Bonds7

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

[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate (PubChem CID 53468118) has the molecular formula C19H16BrNO6 and a molecular weight of 434.24 g/mol. Its IUPAC name is [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
PubChem CID53468118
Molecular FormulaC19H16BrNO6
Molecular Weight434.24 g/mol
Exact Mass433.02
IUPAC Name[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO6/c1-26-19(23)17(27-18(22)14-7-9-16(20)10-8-14)11-15(12-21(24)25)13-5-3-2-4-6-13/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1
InChIKeyFVJAOFDEWGUOLX-ZCQLHAAUSA-N
XLogP3.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.72
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] benzoate
CID 53467894
[(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
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene
CID 25138693
bromobenzene;methyl benzoate
CID 175243928
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
acetyl 4-bromobenzoate
CID 12637961
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399

Frequently Asked Questions

What is the IUPAC name of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate?
The IUPAC name of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate (CID 53468118) is [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate?
The canonical SMILES for [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate is COC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate?
The InChIKey is FVJAOFDEWGUOLX-ZCQLHAAUSA-N. The full InChI is InChI=1S/C19H16BrNO6/c1-26-19(23)17(27-18(22)14-7-9-16(20)10-8-14)11-15(12-21(24)25)13-5-3-2-4-6-13/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1.
What are the key properties of [(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate?
[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate has a molecular weight of 434.24 g/mol, XLogP of 3.72, 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] 4-bromobenzoate is sourced from PubChem (CID 53468118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).