1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine

C29H32INO — CID 67686022

IUPAC1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H32INO/c1-2-28(23-9-4-3-5-10-23)29(24-11-15-26(30)16-12-24)25-13-17-27(18-14-25)32-22-8-21-31-19-6-7-20-31/h3-5,9-18H,2,6-8,19-22H2,1H3/b29-28+
InChIKeyFXONXUZYNJRDKV-ZQHSETAFSA-N
MW537.49 g/mol
LogP7.53
Rot. Bonds9

About 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine

1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine (PubChem CID 67686022) has the molecular formula C29H32INO and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
PubChem CID67686022
Molecular FormulaC29H32INO
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC Name1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H32INO/c1-2-28(23-9-4-3-5-10-23)29(24-11-15-26(30)16-12-24)25-13-17-27(18-14-25)32-22-8-21-31-19-6-7-20-31/h3-5,9-18H,2,6-8,19-22H2,1H3/b29-28+
InChIKeyFXONXUZYNJRDKV-ZQHSETAFSA-N
XLogP7.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
CID 87912681
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
CID 22868482
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine (CID 67686022) is 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine is CC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine?
The InChIKey is FXONXUZYNJRDKV-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H32INO/c1-2-28(23-9-4-3-5-10-23)29(24-11-15-26(30)16-12-24)25-13-17-27(18-14-25)32-22-8-21-31-19-6-7-20-31/h3-5,9-18H,2,6-8,19-22H2,1H3/b29-28+.
What are the key properties of 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine?
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine has a molecular weight of 537.49 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 67686022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).