[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate

C22H21NO4S — CID 122463848

IUPAC[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
SMILESCC/C(=C(\c1ccc(N)cc1)c1ccc(OS(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)27-28(24,25)26/h3-15H,2,23H2,1H3,(H,24,25,26)/b22-21-
InChIKeyVOKOJQOUKLDHSU-DQRAZIAOSA-N
MW395.48 g/mol
LogP4.82
Rot. Bonds6

About [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate

[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate (PubChem CID 122463848) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
PubChem CID122463848
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
SMILESCC/C(=C(\c1ccc(N)cc1)c1ccc(OS(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)27-28(24,25)26/h3-15H,2,23H2,1H3,(H,24,25,26)/b22-21-
InChIKeyVOKOJQOUKLDHSU-DQRAZIAOSA-N
XLogP4.82
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-aminophenyl)-2-phenylbut-1-enyl]aniline
CID 72701917
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
CID 11384786
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176
3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine
CID 67983032
[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
CID 122212678
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate (CID 122463848) is [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate is CC/C(=C(\c1ccc(N)cc1)c1ccc(OS(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate?
The InChIKey is VOKOJQOUKLDHSU-DQRAZIAOSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)27-28(24,25)26/h3-15H,2,23H2,1H3,(H,24,25,26)/b22-21-.
What are the key properties of [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate?
[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate has a molecular weight of 395.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 122463848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).