4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol

C28H31ClN2O2 — CID 166948738

IUPAC4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
SMILESOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(OCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C28H31ClN2O2/c29-15-14-27(22-4-2-1-3-5-22)28(23-6-10-25(32)11-7-23)24-8-12-26(13-9-24)33-21-20-31-18-16-30-17-19-31/h1-13,30,32H,14-21H2/b28-27-
InChIKeyRSGPGOXLNFIGQM-DQSJHHFOSA-N
MW463.02 g/mol
LogP5.26
Rot. Bonds9

About 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol

4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol (PubChem CID 166948738) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
PubChem CID166948738
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
SMILESOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(OCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C28H31ClN2O2/c29-15-14-27(22-4-2-1-3-5-22)28(23-6-10-25(32)11-7-23)24-8-12-26(13-9-24)33-21-20-31-18-16-30-17-19-31/h1-13,30,32H,14-21H2/b28-27-
InChIKeyRSGPGOXLNFIGQM-DQSJHHFOSA-N
XLogP5.26
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol;hydrochloride
CID 146566701
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
2-phenyl-4-[2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 175489900
4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493051
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol (CID 166948738) is 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol is Oc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(OCCN3CCNCC3)cc2)cc1.
What is the InChIKey of 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The InChIKey is RSGPGOXLNFIGQM-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c29-15-14-27(22-4-2-1-3-5-22)28(23-6-10-25(32)11-7-23)24-8-12-26(13-9-24)33-21-20-31-18-16-30-17-19-31/h1-13,30,32H,14-21H2/b28-27-.
What are the key properties of 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol?
4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol has a molecular weight of 463.02 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol is sourced from PubChem (CID 166948738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).