4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C32H41NO2 — CID 122180153

IUPAC4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H41NO2/c1-3-5-6-7-8-12-23-33-24-25-35-30-21-17-28(18-22-30)32(27-15-19-29(34)20-16-27)31(4-2)26-13-10-9-11-14-26/h9-11,13-22,33-34H,3-8,12,23-25H2,1-2H3/b32-31-
InChIKeyVUHXTRUKOUGREM-MVJHLKBCSA-N
MW471.69 g/mol
LogP8.09
Rot. Bonds15

About 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 122180153) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID122180153
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H41NO2/c1-3-5-6-7-8-12-23-33-24-25-35-30-21-17-28(18-22-30)32(27-15-19-29(34)20-16-27)31(4-2)26-13-10-9-11-14-26/h9-11,13-22,33-34H,3-8,12,23-25H2,1-2H3/b32-31-
InChIKeyVUHXTRUKOUGREM-MVJHLKBCSA-N
XLogP8.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 122180153) is 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is VUHXTRUKOUGREM-MVJHLKBCSA-N. The full InChI is InChI=1S/C32H41NO2/c1-3-5-6-7-8-12-23-33-24-25-35-30-21-17-28(18-22-30)32(27-15-19-29(34)20-16-27)31(4-2)26-13-10-9-11-14-26/h9-11,13-22,33-34H,3-8,12,23-25H2,1-2H3/b32-31-.
What are the key properties of 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 471.69 g/mol, XLogP of 8.09, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(octylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 122180153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).