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

C30H29NO5S — CID 126127354

IUPAC[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29NO5S/c1-3-11-24-20-23(22-31-25-16-18-27(19-17-25)35-26-12-7-5-8-13-26)21-29(34-4-2)30(24)36-37(32,33)28-14-9-6-10-15-28/h3,5-10,12-21,31H,1,4,11,22H2,2H3
InChIKeyVQARPKZCQUDNSG-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.99
Rot. Bonds12

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

[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126127354) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126127354
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29NO5S/c1-3-11-24-20-23(22-31-25-16-18-27(19-17-25)35-26-12-7-5-8-13-26)21-29(34-4-2)30(24)36-37(32,33)28-14-9-6-10-15-28/h3,5-10,12-21,31H,1,4,11,22H2,2H3
InChIKeyVQARPKZCQUDNSG-UHFFFAOYSA-N
XLogP6.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
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-methylbenzenesulfonate
CID 126142592
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
[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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (CID 126127354) is [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is VQARPKZCQUDNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-3-11-24-20-23(22-31-25-16-18-27(19-17-25)35-26-12-7-5-8-13-26)21-29(34-4-2)30(24)36-37(32,33)28-14-9-6-10-15-28/h3,5-10,12-21,31H,1,4,11,22H2,2H3.
What are the key properties of [2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 515.63 g/mol, XLogP of 6.99, 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-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126127354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).