[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate

C21H22N2O10S — CID 24816432

IUPAC[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate
SMILESCOc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
InChIKeyWGWRQZCFJUOFIR-VZUCSPMQSA-N
MW494.48 g/mol
LogP2.11
Rot. Bonds12

About [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate (PubChem CID 24816432) has the molecular formula C21H22N2O10S and a molecular weight of 494.48 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate
PubChem CID24816432
Molecular FormulaC21H22N2O10S
Molecular Weight494.48 g/mol
Exact Mass494.10
IUPAC Name[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate
SMILESCOc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
InChIKeyWGWRQZCFJUOFIR-VZUCSPMQSA-N
XLogP2.11
TPSA174.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate (CID 24816432) is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate is COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate?
The InChIKey is WGWRQZCFJUOFIR-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+.
What are the key properties of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate?
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate has a molecular weight of 494.48 g/mol, XLogP of 2.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfamoylbenzoate is sourced from PubChem (CID 24816432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).