2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride

C26H25ClI2N2O3 — CID 44537341

IUPAC2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
SMILESCl.Oc1ccc(CCCc2cc(Oc3c(I)cc(CCc4ncc[nH]4)cc3I)ccc2O)cc1
InChIInChI=1S/C26H24I2N2O3.ClH/c27-22-14-18(6-11-25-29-12-13-30-25)15-23(28)26(22)33-21-9-10-24(32)19(16-21)3-1-2-17-4-7-20(31)8-5-17;/h4-5,7-10,12-16,31-32H,1-3,6,11H2,(H,29,30);1H
InChIKeyJNCMETQREMBYEQ-UHFFFAOYSA-N
MW702.76 g/mol
LogP7.20
Rot. Bonds9

About 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride

2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride (PubChem CID 44537341) has the molecular formula C26H25ClI2N2O3 and a molecular weight of 702.76 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
PubChem CID44537341
Molecular FormulaC26H25ClI2N2O3
Molecular Weight702.76 g/mol
Exact Mass701.96
IUPAC Name2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
SMILESCl.Oc1ccc(CCCc2cc(Oc3c(I)cc(CCc4ncc[nH]4)cc3I)ccc2O)cc1
InChIInChI=1S/C26H24I2N2O3.ClH/c27-22-14-18(6-11-25-29-12-13-30-25)15-23(28)26(22)33-21-9-10-24(32)19(16-21)3-1-2-17-4-7-20(31)8-5-17;/h4-5,7-10,12-16,31-32H,1-3,6,11H2,(H,29,30);1H
InChIKeyJNCMETQREMBYEQ-UHFFFAOYSA-N
XLogP7.20
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lepidine D
CID 100927766
Lepidine B
CID 100927764
Lepidine C
CID 100927765
Lepidine E
CID 100927767
2-[(4-hydroxyphenyl)methyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 44537337
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CID 44537339
(1S)-2-(4-(benzyloxy)phenyl)-1-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride
CID 165978090
(1S)-2-[4-(benzyloxy)phenyl]-1-(1H-imidazol-2-yl)ethan-1-amine
CID 57602377
2-[2-[2-(2-fluorophenyl)-4-propan-2-yloxyphenyl]ethyl]-1H-imidazole
CID 91516820
[4-fluoro-3-(2-methylphenoxy)phenyl]-(1H-imidazol-2-yl)methanol
CID 166967205
2-[(4-hydroxyphenyl)methyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol
CID 44537338

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride (CID 44537341) is 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride is Cl.Oc1ccc(CCCc2cc(Oc3c(I)cc(CCc4ncc[nH]4)cc3I)ccc2O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The InChIKey is JNCMETQREMBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24I2N2O3.ClH/c27-22-14-18(6-11-25-29-12-13-30-25)15-23(28)26(22)33-21-9-10-24(32)19(16-21)3-1-2-17-4-7-20(31)8-5-17;/h4-5,7-10,12-16,31-32H,1-3,6,11H2,(H,29,30);1H.
What are the key properties of 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride?
2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride has a molecular weight of 702.76 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)propyl]-4-[4-[2-(1H-imidazol-2-yl)ethyl]-2,6-diiodophenoxy]phenol;hydrochloride is sourced from PubChem (CID 44537341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).