4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C31H33NO2 — CID 138493086

IUPAC4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-22-4-7-30(25-5-2-1-3-6-25)31(27-12-16-29(34)17-13-27)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-14-15-28/h1-3,5-6,8-13,16-18,28,33-34H,4,7,14-15,19-22H2/b31-30+
InChIKeyILPMUHIIKAMTKR-NVQSTNCTSA-N
MW451.61 g/mol
LogP6.38
Rot. Bonds8

About 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493086) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493086
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-22-4-7-30(25-5-2-1-3-6-25)31(27-12-16-29(34)17-13-27)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-14-15-28/h1-3,5-6,8-13,16-18,28,33-34H,4,7,14-15,19-22H2/b31-30+
InChIKeyILPMUHIIKAMTKR-NVQSTNCTSA-N
XLogP6.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493086) is 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is ILPMUHIIKAMTKR-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H33NO2/c33-22-4-7-30(25-5-2-1-3-6-25)31(27-12-16-29(34)17-13-27)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-14-15-28/h1-3,5-6,8-13,16-18,28,33-34H,4,7,14-15,19-22H2/b31-30+.
What are the key properties of 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 451.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).