methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate

C22H20N2O8S2 — CID 24773871

IUPACmethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CSSC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C22H20N2O8S2/c1-31-21(25)17(11-15-7-3-5-9-19(15)23(27)28)13-33-34-14-18(22(26)32-2)12-16-8-4-6-10-20(16)24(29)30/h3-12H,13-14H2,1-2H3/b17-11+,18-12+
InChIKeyFSUGRXRERUFRJK-JYFOCSDGSA-N
MW504.54 g/mol
LogP4.70
Rot. Bonds11

About methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate

methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 24773871) has the molecular formula C22H20N2O8S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
PubChem CID24773871
Molecular FormulaC22H20N2O8S2
Molecular Weight504.54 g/mol
Exact Mass504.07
IUPAC Namemethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CSSC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C22H20N2O8S2/c1-31-21(25)17(11-15-7-3-5-9-19(15)23(27)28)13-33-34-14-18(22(26)32-2)12-16-8-4-6-10-20(16)24(29)30/h3-12H,13-14H2,1-2H3/b17-11+,18-12+
InChIKeyFSUGRXRERUFRJK-JYFOCSDGSA-N
XLogP4.70
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
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methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
CID 25243125
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
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1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate (CID 24773871) is methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CSSC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is FSUGRXRERUFRJK-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H20N2O8S2/c1-31-21(25)17(11-15-7-3-5-9-19(15)23(27)28)13-33-34-14-18(22(26)32-2)12-16-8-4-6-10-20(16)24(29)30/h3-12H,13-14H2,1-2H3/b17-11+,18-12+.
What are the key properties of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate?
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 504.54 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 24773871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).