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

C40H57NO2 — CID 122180156

IUPAC4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C40H57NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-32-33-43-38-29-25-36(26-30-38)40(35-23-27-37(42)28-24-35)39(4-2)34-21-18-17-19-22-34/h17-19,21-30,41-42H,3-16,20,31-33H2,1-2H3/b40-39-
InChIKeyVMDKGVROYULQNK-MRNGAQBPSA-N
MW583.90 g/mol
LogP11.21
Rot. Bonds23

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

4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 122180156) has the molecular formula C40H57NO2 and a molecular weight of 583.90 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID122180156
Molecular FormulaC40H57NO2
Molecular Weight583.90 g/mol
Exact Mass583.44
IUPAC Name4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C40H57NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-32-33-43-38-29-25-36(26-30-38)40(35-23-27-37(42)28-24-35)39(4-2)34-21-18-17-19-22-34/h17-19,21-30,41-42H,3-16,20,31-33H2,1-2H3/b40-39-
InChIKeyVMDKGVROYULQNK-MRNGAQBPSA-N
XLogP11.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 511.21
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-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 122180156) is 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is VMDKGVROYULQNK-MRNGAQBPSA-N. The full InChI is InChI=1S/C40H57NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-32-33-43-38-29-25-36(26-30-38)40(35-23-27-37(42)28-24-35)39(4-2)34-21-18-17-19-22-34/h17-19,21-30,41-42H,3-16,20,31-33H2,1-2H3/b40-39-.
What are the key properties of 4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-1-[4-[2-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 583.90 g/mol, XLogP of 11.21, 23 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-(hexadecylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 122180156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).