3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile

C22H18N2O2 — CID 129137287

IUPAC3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile
SMILESN#CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1
InChIInChI=1S/C22H18N2O2/c23-14-13-21(15-1-7-18(24)8-2-15)22(16-3-9-19(25)10-4-16)17-5-11-20(26)12-6-17/h1-12,25-26H,13,24H2
InChIKeyZQSSQUNBUFLYKY-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile

3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile (PubChem CID 129137287) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile
PubChem CID129137287
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile
SMILESN#CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1
InChIInChI=1S/C22H18N2O2/c23-14-13-21(15-1-7-18(24)8-2-15)22(16-3-9-19(25)10-4-16)17-5-11-20(26)12-6-17/h1-12,25-26H,13,24H2
InChIKeyZQSSQUNBUFLYKY-UHFFFAOYSA-N
XLogP4.55
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile?
The IUPAC name of 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile (CID 129137287) is 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile.
What is the SMILES notation for 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile?
The canonical SMILES for 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile is N#CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile?
The InChIKey is ZQSSQUNBUFLYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c23-14-13-21(15-1-7-18(24)8-2-15)22(16-3-9-19(25)10-4-16)17-5-11-20(26)12-6-17/h1-12,25-26H,13,24H2.
What are the key properties of 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile?
3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile has a molecular weight of 342.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4,4-bis(4-hydroxyphenyl)but-3-enenitrile is sourced from PubChem (CID 129137287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).