4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol

C28H33NO2S — CID 24825448

IUPAC4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol
SMILESCSCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H33NO2S/c1-29(2)19-20-31-26-17-13-24(14-18-26)28(23-11-15-25(30)16-12-23)27(10-7-21-32-3)22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,7,10,19-21H2,1-3H3/b28-27-
InChIKeyKOKFDHHICYICJW-DQSJHHFOSA-N
MW447.64 g/mol
LogP6.43
Rot. Bonds11

About 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol (PubChem CID 24825448) has the molecular formula C28H33NO2S and a molecular weight of 447.64 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol
PubChem CID24825448
Molecular FormulaC28H33NO2S
Molecular Weight447.64 g/mol
Exact Mass447.22
IUPAC Name4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol
SMILESCSCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H33NO2S/c1-29(2)19-20-31-26-17-13-24(14-18-26)28(23-11-15-25(30)16-12-23)27(10-7-21-32-3)22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,7,10,19-21H2,1-3H3/b28-27-
InChIKeyKOKFDHHICYICJW-DQSJHHFOSA-N
XLogP6.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol (CID 24825448) is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol is CSCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol?
The InChIKey is KOKFDHHICYICJW-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H33NO2S/c1-29(2)19-20-31-26-17-13-24(14-18-26)28(23-11-15-25(30)16-12-23)27(10-7-21-32-3)22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,7,10,19-21H2,1-3H3/b28-27-.
What are the key properties of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol has a molecular weight of 447.64 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylsulfanyl-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 24825448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).