4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile

C21H20N2O2 — CID 9169383

IUPAC4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O2/c1-16(25-20-9-7-17(15-22)8-10-20)21(24)23-13-11-19(12-14-23)18-5-3-2-4-6-18/h2-11,16H,12-14H2,1H3/t16-/m0/s1
InChIKeyPSNFRSOHIPWIHQ-INIZCTEOSA-N
MW332.40 g/mol
LogP3.64
Rot. Bonds4

About 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile

4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 9169383) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile
PubChem CID9169383
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O2/c1-16(25-20-9-7-17(15-22)8-10-20)21(24)23-13-11-19(12-14-23)18-5-3-2-4-6-18/h2-11,16H,12-14H2,1H3/t16-/m0/s1
InChIKeyPSNFRSOHIPWIHQ-INIZCTEOSA-N
XLogP3.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
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4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
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CID 7127729
4-[1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 51293115
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
(2R)-2-(4-methylphenoxy)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 42280733
(2S)-2-amino-4-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 61163140
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile (CID 9169383) is 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is PSNFRSOHIPWIHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-16(25-20-9-7-17(15-22)8-10-20)21(24)23-13-11-19(12-14-23)18-5-3-2-4-6-18/h2-11,16H,12-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile?
4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 9169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).