4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride

C21H23ClI2N2O2 — CID 44537339

IUPAC4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
SMILESCC(C)c1cc(Oc2c(I)cc(CCCc3ncc[nH]3)cc2I)ccc1O.Cl
InChIInChI=1S/C21H22I2N2O2.ClH/c1-13(2)16-12-15(6-7-19(16)26)27-21-17(22)10-14(11-18(21)23)4-3-5-20-24-8-9-25-20;/h6-13,26H,3-5H2,1-2H3,(H,24,25);1H
InChIKeyNSGAQRVWKAYLCV-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.84
Rot. Bonds7

About 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride

4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride (PubChem CID 44537339) has the molecular formula C21H23ClI2N2O2 and a molecular weight of 624.69 g/mol. Its IUPAC name is 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
PubChem CID44537339
Molecular FormulaC21H23ClI2N2O2
Molecular Weight624.69 g/mol
Exact Mass623.95
IUPAC Name4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
SMILESCC(C)c1cc(Oc2c(I)cc(CCCc3ncc[nH]3)cc2I)ccc1O.Cl
InChIInChI=1S/C21H22I2N2O2.ClH/c1-13(2)16-12-15(6-7-19(16)26)27-21-17(22)10-14(11-18(21)23)4-3-5-20-24-8-9-25-20;/h6-13,26H,3-5H2,1-2H3,(H,24,25);1H
InChIKeyNSGAQRVWKAYLCV-UHFFFAOYSA-N
XLogP6.84
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride with MolForge

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Related Compounds

Lepidine D
CID 100927766
Lepidine C
CID 100927765
2-[(4-hydroxyphenyl)methyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 44537337
2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 44537341
2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol
CID 135465940
(1S)-2-(4-(benzyloxy)phenyl)-1-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride
CID 165978090
1-[4-(4-fluorophenoxy)phenyl]-1-(1H-imidazol-2-yl)ethanol
CID 53965608
2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole
CID 57053527
2-[7-(3-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
CID 57092855
2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole
CID 57171702
2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
CID 57212384
2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole
CID 57278345

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The IUPAC name of 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride (CID 44537339) is 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride.
What is the SMILES notation for 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The canonical SMILES for 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride is CC(C)c1cc(Oc2c(I)cc(CCCc3ncc[nH]3)cc2I)ccc1O.Cl.
What is the InChIKey of 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The InChIKey is NSGAQRVWKAYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22I2N2O2.ClH/c1-13(2)16-12-15(6-7-19(16)26)27-21-17(22)10-14(11-18(21)23)4-3-5-20-24-8-9-25-20;/h6-13,26H,3-5H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride has a molecular weight of 624.69 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-imidazol-2-yl)propyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride is sourced from PubChem (CID 44537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).