4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol

C22H21NO2 — CID 129137285

IUPAC4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1
InChIInChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3
InChIKeyVYOXEPODRRKIAE-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.05
Rot. Bonds4

About 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol

4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol (PubChem CID 129137285) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol
PubChem CID129137285
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1
InChIInChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3
InChIKeyVYOXEPODRRKIAE-UHFFFAOYSA-N
XLogP5.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol?
The IUPAC name of 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol (CID 129137285) is 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol?
The canonical SMILES for 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol?
The InChIKey is VYOXEPODRRKIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3.
What are the key properties of 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol?
4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol has a molecular weight of 331.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol is sourced from PubChem (CID 129137285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).