2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol

C18H19IN2O — CID 72637312

IUPAC2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol
SMILESOc1ccc(C=Cc2ccc(N3CCNCC3)cc2)cc1I
InChIInChI=1S/C18H19IN2O/c19-17-13-15(5-8-18(17)22)2-1-14-3-6-16(7-4-14)21-11-9-20-10-12-21/h1-8,13,20,22H,9-12H2
InChIKeyPKSBKYYYLUNYPO-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.58
Rot. Bonds3

About 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol

2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol (PubChem CID 72637312) has the molecular formula C18H19IN2O and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol
PubChem CID72637312
Molecular FormulaC18H19IN2O
Molecular Weight406.27 g/mol
Exact Mass406.05
IUPAC Name2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol
SMILESOc1ccc(C=Cc2ccc(N3CCNCC3)cc2)cc1I
InChIInChI=1S/C18H19IN2O/c19-17-13-15(5-8-18(17)22)2-1-14-3-6-16(7-4-14)21-11-9-20-10-12-21/h1-8,13,20,22H,9-12H2
InChIKeyPKSBKYYYLUNYPO-UHFFFAOYSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol?
The IUPAC name of 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol (CID 72637312) is 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol.
What is the SMILES notation for 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol?
The canonical SMILES for 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol is Oc1ccc(C=Cc2ccc(N3CCNCC3)cc2)cc1I.
What is the InChIKey of 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol?
The InChIKey is PKSBKYYYLUNYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O/c19-17-13-15(5-8-18(17)22)2-1-14-3-6-16(7-4-14)21-11-9-20-10-12-21/h1-8,13,20,22H,9-12H2.
What are the key properties of 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol?
2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol has a molecular weight of 406.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[2-(4-piperazin-1-ylphenyl)ethenyl]phenol is sourced from PubChem (CID 72637312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).