[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

C27H31NO5S — CID 126125792

IUPAC[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31NO5S/c1-5-8-22-17-21(19-28-23-11-13-24(14-12-23)31-6-2)18-26(32-7-3)27(22)33-34(29,30)25-15-9-20(4)10-16-25/h5,9-18,28H,1,6-8,19H2,2-4H3
InChIKeyPJTQFELMNSLWMU-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.90
Rot. Bonds12

About [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126125792) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126125792
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31NO5S/c1-5-8-22-17-21(19-28-23-11-13-24(14-12-23)31-6-2)18-26(32-7-3)27(22)33-34(29,30)25-15-9-20(4)10-16-25/h5,9-18,28H,1,6-8,19H2,2-4H3
InChIKeyPJTQFELMNSLWMU-UHFFFAOYSA-N
XLogP5.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126128594
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126125792) is [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is PJTQFELMNSLWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-5-8-22-17-21(19-28-23-11-13-24(14-12-23)31-6-2)18-26(32-7-3)27(22)33-34(29,30)25-15-9-20(4)10-16-25/h5,9-18,28H,1,6-8,19H2,2-4H3.
What are the key properties of [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 481.61 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126125792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).