4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

C24H23IN2O2 — CID 70305615

IUPAC4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(I)cc3)CC2)cc1
InChIInChI=1S/C24H23IN2O2/c25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h1-12H,13-17H2,(H,28,29)
InChIKeyBBZKDQKFMGDNEU-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.98
Rot. Bonds5

About 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 70305615) has the molecular formula C24H23IN2O2 and a molecular weight of 498.36 g/mol. Its IUPAC name is 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
PubChem CID70305615
Molecular FormulaC24H23IN2O2
Molecular Weight498.36 g/mol
Exact Mass498.08
IUPAC Name4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(I)cc3)CC2)cc1
InChIInChI=1S/C24H23IN2O2/c25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h1-12H,13-17H2,(H,28,29)
InChIKeyBBZKDQKFMGDNEU-UHFFFAOYSA-N
XLogP4.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (CID 70305615) is 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(I)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is BBZKDQKFMGDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN2O2/c25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h1-12H,13-17H2,(H,28,29).
What are the key properties of 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 498.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 70305615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).