1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium

C28H30INO2 — CID 87912681

IUPAC1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCC[N+]2([O-])CCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H30INO2/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)32-21-20-30(31)18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27+
InChIKeySVUHPAMLHKKUSP-BYYHNAKLSA-N
MW539.46 g/mol
LogP7.15
Rot. Bonds8

About 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium

1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium (PubChem CID 87912681) has the molecular formula C28H30INO2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
PubChem CID87912681
Molecular FormulaC28H30INO2
Molecular Weight539.46 g/mol
Exact Mass539.13
IUPAC Name1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCC[N+]2([O-])CCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H30INO2/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)32-21-20-30(31)18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27+
InChIKeySVUHPAMLHKKUSP-BYYHNAKLSA-N
XLogP7.15
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 174499789
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
1-iodo-4-[(E)-2-phenyl-1-(4-propan-2-ylphenyl)but-1-enyl]benzene
CID 167478772

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium?
The IUPAC name of 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium (CID 87912681) is 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium?
The canonical SMILES for 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium is CC/C(=C(/c1ccc(I)cc1)c1ccc(OCC[N+]2([O-])CCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium?
The InChIKey is SVUHPAMLHKKUSP-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H30INO2/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)32-21-20-30(31)18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27+.
What are the key properties of 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium?
1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium has a molecular weight of 539.46 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium is sourced from PubChem (CID 87912681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).