2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

C31H22ClN3O3 — CID 155803121

IUPAC2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C31H22ClN3O3/c32-24-15-23(16-26(17-24)38-14-12-21-7-2-1-3-8-21)28-18-29(27-11-5-4-9-22(27)19-33)31(37)35(30(28)36)25-10-6-13-34-20-25/h1-11,13,15-18,20,28H,12,14H2
InChIKeyWKEFESVPTGIIBU-UHFFFAOYSA-N
MW519.99 g/mol
LogP5.97
Rot. Bonds7

About 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (PubChem CID 155803121) has the molecular formula C31H22ClN3O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
PubChem CID155803121
Molecular FormulaC31H22ClN3O3
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC Name2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C31H22ClN3O3/c32-24-15-23(16-26(17-24)38-14-12-21-7-2-1-3-8-21)28-18-29(27-11-5-4-9-22(27)19-33)31(37)35(30(28)36)25-10-6-13-34-20-25/h1-11,13,15-18,20,28H,12,14H2
InChIKeyWKEFESVPTGIIBU-UHFFFAOYSA-N
XLogP5.97
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
CID 155803729
(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
CID 155803731
2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
CID 155803732
5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
CID 155926652
5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
CID 155926655
5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
CID 155926660
Inhibitor 4 of SARS-CoV-2 Mpro
CID 156023325
(5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
CID 156587560
Perampanel, 18
CID 155803131
Perampanel, 20
CID 155803132
Perampanel, 22
CID 155803134
Perampanel, 23
CID 155803135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (CID 155803121) is 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is N#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O.
What is the InChIKey of 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The InChIKey is WKEFESVPTGIIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O3/c32-24-15-23(16-26(17-24)38-14-12-21-7-2-1-3-8-21)28-18-29(27-11-5-4-9-22(27)19-33)31(37)35(30(28)36)25-10-6-13-34-20-25/h1-11,13,15-18,20,28H,12,14H2.
What are the key properties of 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile has a molecular weight of 519.99 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(2-phenylethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is sourced from PubChem (CID 155803121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).