[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate

C26H23NO9S — CID 69411387

IUPAC[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
SMILESCOC(=O)C(=C(COC(=O)c1cccc(CO[N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H23NO9S/c1-34-26(29)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)37(2,32)33)17-35-25(28)21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3
InChIKeyMHYXQXZGOQSSFK-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.74
Rot. Bonds10

About [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate

[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate (PubChem CID 69411387) has the molecular formula C26H23NO9S and a molecular weight of 525.54 g/mol. Its IUPAC name is [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Name[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
PubChem CID69411387
Molecular FormulaC26H23NO9S
Molecular Weight525.54 g/mol
Exact Mass525.11
IUPAC Name[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
SMILESCOC(=O)C(=C(COC(=O)c1cccc(CO[N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H23NO9S/c1-34-26(29)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)37(2,32)33)17-35-25(28)21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3
InChIKeyMHYXQXZGOQSSFK-UHFFFAOYSA-N
XLogP3.74
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
CID 142854847
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate?
The IUPAC name of [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate (CID 69411387) is [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate.
What is the SMILES notation for [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate?
The canonical SMILES for [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate is COC(=O)C(=C(COC(=O)c1cccc(CO[N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate?
The InChIKey is MHYXQXZGOQSSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO9S/c1-34-26(29)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)37(2,32)33)17-35-25(28)21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3.
What are the key properties of [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate?
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate has a molecular weight of 525.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate is sourced from PubChem (CID 69411387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).