1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine

C29H32ClNO — CID 21469785

IUPAC1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
SMILESCl/C(=C(/c1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H32ClNO/c30-29(26-14-6-2-7-15-26)28(24-12-4-1-5-13-24)25-16-18-27(19-17-25)32-23-11-10-22-31-20-8-3-9-21-31/h1-2,4-7,12-19H,3,8-11,20-23H2/b29-28-
InChIKeyXHBLWIMBMUYMLM-ZIADKAODSA-N
MW446.03 g/mol
LogP7.49
Rot. Bonds9

About 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine

1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine (PubChem CID 21469785) has the molecular formula C29H32ClNO and a molecular weight of 446.03 g/mol. Its IUPAC name is 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine.

Molecular Properties

Compound Name1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
PubChem CID21469785
Molecular FormulaC29H32ClNO
Molecular Weight446.03 g/mol
Exact Mass445.22
IUPAC Name1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
SMILESCl/C(=C(/c1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H32ClNO/c30-29(26-14-6-2-7-15-26)28(24-12-4-1-5-13-24)25-16-18-27(19-17-25)32-23-11-10-22-31-20-8-3-9-21-31/h1-2,4-7,12-19H,3,8-11,20-23H2/b29-28-
InChIKeyXHBLWIMBMUYMLM-ZIADKAODSA-N
XLogP7.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-(2-chloroethoxy)benzene
CID 164901767
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine?
The IUPAC name of 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine (CID 21469785) is 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine.
What is the SMILES notation for 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine?
The canonical SMILES for 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine is Cl/C(=C(/c1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine?
The InChIKey is XHBLWIMBMUYMLM-ZIADKAODSA-N. The full InChI is InChI=1S/C29H32ClNO/c30-29(26-14-6-2-7-15-26)28(24-12-4-1-5-13-24)25-16-18-27(19-17-25)32-23-11-10-22-31-20-8-3-9-21-31/h1-2,4-7,12-19H,3,8-11,20-23H2/b29-28-.
What are the key properties of 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine?
1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine has a molecular weight of 446.03 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine is sourced from PubChem (CID 21469785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).