1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine

C23H21NO — CID 10782455

IUPAC1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine
SMILESC(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H21NO/c1-2-7-20(8-3-1)21-11-15-24(16-12-21)14-5-4-6-19-9-10-23-22(18-19)13-17-25-23/h1-3,7-11,13,17-18H,5,12,14-16H2
InChIKeySAPVVBMVHBHWPK-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.96
Rot. Bonds3

About 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine

1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 10782455) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID10782455
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine
SMILESC(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H21NO/c1-2-7-20(8-3-1)21-11-15-24(16-12-21)14-5-4-6-19-9-10-23-22(18-19)13-17-25-23/h1-3,7-11,13,17-18H,5,12,14-16H2
InChIKeySAPVVBMVHBHWPK-UHFFFAOYSA-N
XLogP4.96
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
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 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine (CID 10782455) is 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine is C(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is SAPVVBMVHBHWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-2-7-20(8-3-1)21-11-15-24(16-12-21)14-5-4-6-19-9-10-23-22(18-19)13-17-25-23/h1-3,7-11,13,17-18H,5,12,14-16H2.
What are the key properties of 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine?
1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 327.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-5-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 10782455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).