4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol

C21H21NO — CID 10614402

IUPAC4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol
SMILESOc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2
InChIKeyJLZXBPBMBUIBQC-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.92
Rot. Bonds3

About 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol

4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol (PubChem CID 10614402) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol.

Molecular Properties

Compound Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol
PubChem CID10614402
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol
SMILESOc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2
InChIKeyJLZXBPBMBUIBQC-UHFFFAOYSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol?
The IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol (CID 10614402) is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol.
What is the SMILES notation for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol?
The canonical SMILES for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol is Oc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol?
The InChIKey is JLZXBPBMBUIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c23-21-11-9-18(10-12-21)6-4-5-15-22-16-13-20(14-17-22)19-7-2-1-3-8-19/h1-3,7-13,23H,5,14-17H2.
What are the key properties of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol?
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol has a molecular weight of 303.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]phenol is sourced from PubChem (CID 10614402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).