1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine

C35H44INO — CID 10699116

IUPAC1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C35H44INO/c1-2-34(29-15-9-8-10-16-29)35(30-17-21-32(36)22-18-30)31-19-23-33(24-20-31)38-28-14-7-5-3-4-6-11-25-37-26-12-13-27-37/h8-10,15-24H,2-7,11-14,25-28H2,1H3/b35-34-
InChIKeyMCTQXSSLZDBVEP-KNWKATPGSA-N
MW621.65 g/mol
LogP9.87
Rot. Bonds15

About 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine

1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine (PubChem CID 10699116) has the molecular formula C35H44INO and a molecular weight of 621.65 g/mol. Its IUPAC name is 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine.

Molecular Properties

Compound Name1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
PubChem CID10699116
Molecular FormulaC35H44INO
Molecular Weight621.65 g/mol
Exact Mass621.25
IUPAC Name1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C35H44INO/c1-2-34(29-15-9-8-10-16-29)35(30-17-21-32(36)22-18-30)31-19-23-33(24-20-31)38-28-14-7-5-3-4-6-11-25-37-26-12-13-27-37/h8-10,15-24H,2-7,11-14,25-28H2,1H3/b35-34-
InChIKeyMCTQXSSLZDBVEP-KNWKATPGSA-N
XLogP9.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 59.87
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-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
CID 21469785
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine?
The IUPAC name of 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine (CID 10699116) is 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine.
What is the SMILES notation for 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine?
The canonical SMILES for 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine is CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine?
The InChIKey is MCTQXSSLZDBVEP-KNWKATPGSA-N. The full InChI is InChI=1S/C35H44INO/c1-2-34(29-15-9-8-10-16-29)35(30-17-21-32(36)22-18-30)31-19-23-33(24-20-31)38-28-14-7-5-3-4-6-11-25-37-26-12-13-27-37/h8-10,15-24H,2-7,11-14,25-28H2,1H3/b35-34-.
What are the key properties of 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine?
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine has a molecular weight of 621.65 g/mol, XLogP of 9.87, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine is sourced from PubChem (CID 10699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).