3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol

C23H28F2I2O2 — CID 70024174

IUPAC3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol
SMILESCCCC(F)c1cc(O)ccc1C(I)(c1ccc(O)cc1C(F)CCC)C(C)I
InChIInChI=1S/C23H28F2I2O2/c1-4-6-21(24)17-12-15(28)8-10-19(17)23(27,14(3)26)20-11-9-16(29)13-18(20)22(25)7-5-2/h8-14,21-22,28-29H,4-7H2,1-3H3
InChIKeyZIBQJVQQKPONMF-UHFFFAOYSA-N
MW628.28 g/mol
LogP8.22
Rot. Bonds9

About 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol

3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol (PubChem CID 70024174) has the molecular formula C23H28F2I2O2 and a molecular weight of 628.28 g/mol. Its IUPAC name is 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol.

Molecular Properties

Compound Name3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol
PubChem CID70024174
Molecular FormulaC23H28F2I2O2
Molecular Weight628.28 g/mol
Exact Mass628.01
IUPAC Name3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol
SMILESCCCC(F)c1cc(O)ccc1C(I)(c1ccc(O)cc1C(F)CCC)C(C)I
InChIInChI=1S/C23H28F2I2O2/c1-4-6-21(24)17-12-15(28)8-10-19(17)23(27,14(3)26)20-11-9-16(29)13-18(20)22(25)7-5-2/h8-14,21-22,28-29H,4-7H2,1-3H3
InChIKeyZIBQJVQQKPONMF-UHFFFAOYSA-N
XLogP8.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol?
The IUPAC name of 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol (CID 70024174) is 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol.
What is the SMILES notation for 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol?
The canonical SMILES for 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol is CCCC(F)c1cc(O)ccc1C(I)(c1ccc(O)cc1C(F)CCC)C(C)I.
What is the InChIKey of 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol?
The InChIKey is ZIBQJVQQKPONMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2I2O2/c1-4-6-21(24)17-12-15(28)8-10-19(17)23(27,14(3)26)20-11-9-16(29)13-18(20)22(25)7-5-2/h8-14,21-22,28-29H,4-7H2,1-3H3.
What are the key properties of 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol?
3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol has a molecular weight of 628.28 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorobutyl)-4-[1-[2-(1-fluorobutyl)-4-hydroxyphenyl]-1,2-diiodopropyl]phenol is sourced from PubChem (CID 70024174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).