ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate

C20H20ClNO7S — CID 10226078

IUPACethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate
SMILESCCOC(=O)/C(CCO[N+](=O)[O-])=C(\c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20ClNO7S/c1-3-28-20(23)18(12-13-29-22(24)25)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)30(2,26)27/h4-11H,3,12-13H2,1-2H3/b19-18+
InChIKeyCUKIPZCSRWOROY-VHEBQXMUSA-N
MW453.90 g/mol
LogP3.71
Rot. Bonds9

About ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate

ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate (PubChem CID 10226078) has the molecular formula C20H20ClNO7S and a molecular weight of 453.90 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate
PubChem CID10226078
Molecular FormulaC20H20ClNO7S
Molecular Weight453.90 g/mol
Exact Mass453.06
IUPAC Nameethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate
SMILESCCOC(=O)/C(CCO[N+](=O)[O-])=C(\c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20ClNO7S/c1-3-28-20(23)18(12-13-29-22(24)25)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)30(2,26)27/h4-11H,3,12-13H2,1-2H3/b19-18+
InChIKeyCUKIPZCSRWOROY-VHEBQXMUSA-N
XLogP3.71
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
3-((3-Chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-2(3H)-furanone, (3Z)-
CID 9799088
2(3H)-Furanone, 3-((4-chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-, (3Z)-
CID 9809873
4-(3-Chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 54573685
Ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 57064086
(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70194698
3-[(3-Chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70194699
(E)-4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70222411
ethyl (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70289298
methyl (Z)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 101247158
methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 134918334
(3Z)-3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 9800929

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate (CID 10226078) is ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate is CCOC(=O)/C(CCO[N+](=O)[O-])=C(\c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate?
The InChIKey is CUKIPZCSRWOROY-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H20ClNO7S/c1-3-28-20(23)18(12-13-29-22(24)25)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)30(2,26)27/h4-11H,3,12-13H2,1-2H3/b19-18+.
What are the key properties of ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate?
ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate has a molecular weight of 453.90 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-nitrooxybutanoate is sourced from PubChem (CID 10226078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).