2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol

C17H18INO2 — CID 91579470

IUPAC2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol
SMILESCNc1ccc(C=Cc2cc([123I])cc(OCCO)c2)cc1
InChIInChI=1S/C17H18INO2/c1-19-16-6-4-13(5-7-16)2-3-14-10-15(18)12-17(11-14)21-9-8-20/h2-7,10-12,19-20H,8-9H2,1H3/i18-4
InChIKeyIOHQASJVRDTZLL-GSLGWBAQSA-N
MW391.24 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol

2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol (PubChem CID 91579470) has the molecular formula C17H18INO2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol
PubChem CID91579470
Molecular FormulaC17H18INO2
Molecular Weight391.24 g/mol
Exact Mass391.04
IUPAC Name2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol
SMILESCNc1ccc(C=Cc2cc([123I])cc(OCCO)c2)cc1
InChIInChI=1S/C17H18INO2/c1-19-16-6-4-13(5-7-16)2-3-14-10-15(18)12-17(11-14)21-9-8-20/h2-7,10-12,19-20H,8-9H2,1H3/i18-4
InChIKeyIOHQASJVRDTZLL-GSLGWBAQSA-N
XLogP3.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(2-fluoroethoxy)phenyl]ethenyl]-N-methylaniline
CID 59510830
2-[[3-iodo-5-[2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethanol
CID 67384502
4-[(E)-2-[4-(4-fluorobutoxy)phenyl]ethenyl]-N-methylaniline
CID 45485172
2-[[5-[2-[4-(methylamino)phenyl]ethenyl]-3-tributylstannyl-2-pyridinyl]oxy]ethanol
CID 67384659
4-[4-(methylamino)phenyl]but-3-en-1-ol
CID 170476280
2-(4-prop-1-enylphenoxy)ethanol
CID 54412247
4-[2-[4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-N-methylaniline
CID 140511057
4-[2-[6-(2-fluoroethoxy)-3-pyridinyl]ethenyl]-N-methylaniline
CID 72533525
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol
CID 89040051
N-methyl-4-[(1E,3E,5E)-6-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]hexa-1,3,5-trienyl]aniline
CID 58757918
trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium
CID 166589948

Frequently Asked Questions

What is the IUPAC name of 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol?
The IUPAC name of 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol (CID 91579470) is 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol is CNc1ccc(C=Cc2cc([123I])cc(OCCO)c2)cc1.
What is the InChIKey of 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol?
The InChIKey is IOHQASJVRDTZLL-GSLGWBAQSA-N. The full InChI is InChI=1S/C17H18INO2/c1-19-16-6-4-13(5-7-16)2-3-14-10-15(18)12-17(11-14)21-9-8-20/h2-7,10-12,19-20H,8-9H2,1H3/i18-4.
What are the key properties of 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol?
2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol has a molecular weight of 391.24 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(123I)iodo-5-[2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethanol is sourced from PubChem (CID 91579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).