[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate

C26H29NO4S — CID 126121845

IUPAC[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29NO4S/c1-4-10-22-17-21(19-27-23-15-13-20(5-2)14-16-23)18-25(30-6-3)26(22)31-32(28,29)24-11-8-7-9-12-24/h4,7-9,11-18,27H,1,5-6,10,19H2,2-3H3
InChIKeyRYGWURPEZZODJE-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.76
Rot. Bonds11

About [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate

[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126121845) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126121845
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29NO4S/c1-4-10-22-17-21(19-27-23-15-13-20(5-2)14-16-23)18-25(30-6-3)26(22)31-32(28,29)24-11-8-7-9-12-24/h4,7-9,11-18,27H,1,5-6,10,19H2,2-3H3
InChIKeyRYGWURPEZZODJE-UHFFFAOYSA-N
XLogP5.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate
CID 126119940
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (CID 126121845) is [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is RYGWURPEZZODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-4-10-22-17-21(19-27-23-15-13-20(5-2)14-16-23)18-25(30-6-3)26(22)31-32(28,29)24-11-8-7-9-12-24/h4,7-9,11-18,27H,1,5-6,10,19H2,2-3H3.
What are the key properties of [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 451.59 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126121845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).