1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine

C22H20ClNO — CID 22914755

IUPAC1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine
SMILESClc1cccc(/C=C/C2=CCN(Cc3coc4ccccc34)CC2)c1
InChIInChI=1S/C22H20ClNO/c23-20-5-3-4-18(14-20)9-8-17-10-12-24(13-11-17)15-19-16-25-22-7-2-1-6-21(19)22/h1-10,14,16H,11-13,15H2/b9-8+
InChIKeyZRGDZDBLBHEPFD-CMDGGOBGSA-N
MW349.86 g/mol
LogP5.93
Rot. Bonds4

About 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine

1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine (PubChem CID 22914755) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine
PubChem CID22914755
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine
SMILESClc1cccc(/C=C/C2=CCN(Cc3coc4ccccc34)CC2)c1
InChIInChI=1S/C22H20ClNO/c23-20-5-3-4-18(14-20)9-8-17-10-12-24(13-11-17)15-19-16-25-22-7-2-1-6-21(19)22/h1-10,14,16H,11-13,15H2/b9-8+
InChIKeyZRGDZDBLBHEPFD-CMDGGOBGSA-N
XLogP5.93
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine (CID 22914755) is 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine is Clc1cccc(/C=C/C2=CCN(Cc3coc4ccccc34)CC2)c1.
What is the InChIKey of 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is ZRGDZDBLBHEPFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20ClNO/c23-20-5-3-4-18(14-20)9-8-17-10-12-24(13-11-17)15-19-16-25-22-7-2-1-6-21(19)22/h1-10,14,16H,11-13,15H2/b9-8+.
What are the key properties of 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine?
1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 349.86 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-ylmethyl)-4-[(E)-2-(3-chlorophenyl)ethenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 22914755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).