2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol

C23H23NO3 — CID 11024838

IUPAC2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ccc(O)c(/C=C/CCc3ccccc3)c2)c1
InChIInChI=1S/C23H23NO3/c25-21-11-13-23(27)19(15-21)16-24-20-10-12-22(26)18(14-20)9-5-4-8-17-6-2-1-3-7-17/h1-3,5-7,9-15,24-27H,4,8,16H2/b9-5+
InChIKeyMQEHZHNYMFNXGH-WEVVVXLNSA-N
MW361.44 g/mol
LogP5.06
Rot. Bonds7

About 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol

2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol (PubChem CID 11024838) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
PubChem CID11024838
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ccc(O)c(/C=C/CCc3ccccc3)c2)c1
InChIInChI=1S/C23H23NO3/c25-21-11-13-23(27)19(15-21)16-24-20-10-12-22(26)18(14-20)9-5-4-8-17-6-2-1-3-7-17/h1-3,5-7,9-15,24-27H,4,8,16H2/b9-5+
InChIKeyMQEHZHNYMFNXGH-WEVVVXLNSA-N
XLogP5.06
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol (CID 11024838) is 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol is Oc1ccc(O)c(CNc2ccc(O)c(/C=C/CCc3ccccc3)c2)c1.
What is the InChIKey of 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol?
The InChIKey is MQEHZHNYMFNXGH-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H23NO3/c25-21-11-13-23(27)19(15-21)16-24-20-10-12-22(26)18(14-20)9-5-4-8-17-6-2-1-3-7-17/h1-3,5-7,9-15,24-27H,4,8,16H2/b9-5+.
What are the key properties of 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol?
2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol has a molecular weight of 361.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol is sourced from PubChem (CID 11024838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).