1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one

C28H28INO2 — CID 69124872

IUPAC1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccc(/C=C(/CCc2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H28INO2/c29-26-14-9-22(10-15-26)8-13-25(24-5-2-1-3-6-24)21-23-11-16-27(17-12-23)32-20-19-30-18-4-7-28(30)31/h1-3,5-6,9-12,14-17,21H,4,7-8,13,18-20H2/b25-21-
InChIKeyQSOITPWOELUYHM-DAFNUICNSA-N
MW537.44 g/mol
LogP6.47
Rot. Bonds9

About 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 69124872) has the molecular formula C28H28INO2 and a molecular weight of 537.44 g/mol. Its IUPAC name is 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID69124872
Molecular FormulaC28H28INO2
Molecular Weight537.44 g/mol
Exact Mass537.12
IUPAC Name1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccc(/C=C(/CCc2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H28INO2/c29-26-14-9-22(10-15-26)8-13-25(24-5-2-1-3-6-24)21-23-11-16-27(17-12-23)32-20-19-30-18-4-7-28(30)31/h1-3,5-6,9-12,14-17,21H,4,7-8,13,18-20H2/b25-21-
InChIKeyQSOITPWOELUYHM-DAFNUICNSA-N
XLogP6.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 67653537
1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
4-[4-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylbut-3-enyl]phenol
CID 69327181
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 57100920
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one (CID 69124872) is 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1ccc(/C=C(/CCc2ccc(I)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is QSOITPWOELUYHM-DAFNUICNSA-N. The full InChI is InChI=1S/C28H28INO2/c29-26-14-9-22(10-15-26)8-13-25(24-5-2-1-3-6-24)21-23-11-16-27(17-12-23)32-20-19-30-18-4-7-28(30)31/h1-3,5-6,9-12,14-17,21H,4,7-8,13,18-20H2/b25-21-.
What are the key properties of 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 537.44 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 69124872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).