[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate

C28H29NO9S — CID 142854847

IUPAC[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
SMILESC=C(CC=C/C=C(\C)CO[N+](=O)[O-])C(=O)OC/C(=C(\C(=O)OC)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO9S/c1-20(18-38-29(32)33)10-8-9-11-21(2)27(30)37-19-25(22-14-16-24(17-15-22)39(4,34)35)26(28(31)36-3)23-12-6-5-7-13-23/h5-10,12-17H,2,11,18-19H2,1,3-4H3/b9-8?,20-10+,26-25+
InChIKeyKWWLZQMXSOMDLI-FBXUUYPGSA-N
MW555.61 g/mol
LogP4.37
Rot. Bonds13

About [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate

[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate (PubChem CID 142854847) has the molecular formula C28H29NO9S and a molecular weight of 555.61 g/mol. Its IUPAC name is [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate.

Molecular Properties

Compound Name[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
PubChem CID142854847
Molecular FormulaC28H29NO9S
Molecular Weight555.61 g/mol
Exact Mass555.16
IUPAC Name[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate
SMILESC=C(CC=C/C=C(\C)CO[N+](=O)[O-])C(=O)OC/C(=C(\C(=O)OC)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO9S/c1-20(18-38-29(32)33)10-8-9-11-21(2)27(30)37-19-25(22-14-16-24(17-15-22)39(4,34)35)26(28(31)36-3)23-12-6-5-7-13-23/h5-10,12-17H,2,11,18-19H2,1,3-4H3/b9-8?,20-10+,26-25+
InChIKeyKWWLZQMXSOMDLI-FBXUUYPGSA-N
XLogP4.37
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.37
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
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
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
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
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate?
The IUPAC name of [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate (CID 142854847) is [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate.
What is the SMILES notation for [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate?
The canonical SMILES for [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate is C=C(CC=C/C=C(\C)CO[N+](=O)[O-])C(=O)OC/C(=C(\C(=O)OC)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate?
The InChIKey is KWWLZQMXSOMDLI-FBXUUYPGSA-N. The full InChI is InChI=1S/C28H29NO9S/c1-20(18-38-29(32)33)10-8-9-11-21(2)27(30)37-19-25(22-14-16-24(17-15-22)39(4,34)35)26(28(31)36-3)23-12-6-5-7-13-23/h5-10,12-17H,2,11,18-19H2,1,3-4H3/b9-8?,20-10+,26-25+.
What are the key properties of [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate?
[(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate has a molecular weight of 555.61 g/mol, XLogP of 4.37, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] (6E)-7-methyl-2-methylidene-8-nitrooxyocta-4,6-dienoate is sourced from PubChem (CID 142854847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).