[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C21H25NO5S — CID 164623256

IUPAC[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H25NO5S/c1-5-22(6-2)21(23)14-10-17-9-13-19(20(15-17)26-4)27-28(24,25)18-11-7-16(3)8-12-18/h7-15H,5-6H2,1-4H3/b14-10+
InChIKeyWWSVYNMYIRDERE-GXDHUFHOSA-N
MW403.50 g/mol
LogP3.65
Rot. Bonds8

About [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 164623256) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID164623256
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H25NO5S/c1-5-22(6-2)21(23)14-10-17-9-13-19(20(15-17)26-4)27-28(24,25)18-11-7-16(3)8-12-18/h7-15H,5-6H2,1-4H3/b14-10+
InChIKeyWWSVYNMYIRDERE-GXDHUFHOSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 164623256) is [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is CCN(CC)C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is WWSVYNMYIRDERE-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-22(6-2)21(23)14-10-17-9-13-19(20(15-17)26-4)27-28(24,25)18-11-7-16(3)8-12-18/h7-15H,5-6H2,1-4H3/b14-10+.
What are the key properties of [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 403.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 164623256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).