4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile

C22H17ClN2O2 — CID 161039700

IUPAC4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile
SMILESCOc1ccc(-c2cc(Cl)nc(C(=O)CCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H17ClN2O2/c1-27-19-9-7-17(8-10-19)18-12-20(25-22(23)13-18)21(26)11-6-15-2-4-16(14-24)5-3-15/h2-5,7-10,12-13H,6,11H2,1H3
InChIKeyUASKPNWBTMDYHO-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.10
Rot. Bonds6

About 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile

4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile (PubChem CID 161039700) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile
PubChem CID161039700
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile
SMILESCOc1ccc(-c2cc(Cl)nc(C(=O)CCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H17ClN2O2/c1-27-19-9-7-17(8-10-19)18-12-20(25-22(23)13-18)21(26)11-6-15-2-4-16(14-24)5-3-15/h2-5,7-10,12-13H,6,11H2,1H3
InChIKeyUASKPNWBTMDYHO-UHFFFAOYSA-N
XLogP5.10
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 83074583
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
1-(1-ethylimidazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114272870
4-methoxy(13C)benzonitrile
CID 175991125
3-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)propan-1-one
CID 103373254
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile (CID 161039700) is 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile is COc1ccc(-c2cc(Cl)nc(C(=O)CCc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile?
The InChIKey is UASKPNWBTMDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-27-19-9-7-17(8-10-19)18-12-20(25-22(23)13-18)21(26)11-6-15-2-4-16(14-24)5-3-15/h2-5,7-10,12-13H,6,11H2,1H3.
What are the key properties of 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile?
4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile has a molecular weight of 376.84 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 161039700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).