3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate

C19H21NO5S — CID 88917724

IUPAC3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-26(22,23)25-15-5-14-24-18-10-8-17(9-11-18)20-13-12-19(21)16-6-3-2-4-7-16/h2-4,6-13,20H,5,14-15H2,1H3/b13-12+
InChIKeyHPJFWANJORYKEJ-OUKQBFOZSA-N
MW375.45 g/mol
LogP3.24
Rot. Bonds10

About 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate

3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate (PubChem CID 88917724) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
PubChem CID88917724
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-26(22,23)25-15-5-14-24-18-10-8-17(9-11-18)20-13-12-19(21)16-6-3-2-4-7-16/h2-4,6-13,20H,5,14-15H2,1H3/b13-12+
InChIKeyHPJFWANJORYKEJ-OUKQBFOZSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate (CID 88917724) is 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate is CS(=O)(=O)OCCCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate?
The InChIKey is HPJFWANJORYKEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-26(22,23)25-15-5-14-24-18-10-8-17(9-11-18)20-13-12-19(21)16-6-3-2-4-7-16/h2-4,6-13,20H,5,14-15H2,1H3/b13-12+.
What are the key properties of 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate?
3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate has a molecular weight of 375.45 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate is sourced from PubChem (CID 88917724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).