3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile

C23H17Cl2N3O3 — CID 18957081

IUPAC3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile
SMILESCOC1CN(C(=O)c2cc(-c3cccc(Cl)c3)c(=O)[nH]c2-c2c(Cl)cccc2C#N)C1
InChIInChI=1S/C23H17Cl2N3O3/c1-31-16-11-28(12-16)23(30)18-9-17(13-4-2-6-15(24)8-13)22(29)27-21(18)20-14(10-26)5-3-7-19(20)25/h2-9,16H,11-12H2,1H3,(H,27,29)
InChIKeyCZDDDDVVKVAFSV-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.36
Rot. Bonds4

About 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile

3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile (PubChem CID 18957081) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile
PubChem CID18957081
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile
SMILESCOC1CN(C(=O)c2cc(-c3cccc(Cl)c3)c(=O)[nH]c2-c2c(Cl)cccc2C#N)C1
InChIInChI=1S/C23H17Cl2N3O3/c1-31-16-11-28(12-16)23(30)18-9-17(13-4-2-6-15(24)8-13)22(29)27-21(18)20-14(10-26)5-3-7-19(20)25/h2-9,16H,11-12H2,1H3,(H,27,29)
InChIKeyCZDDDDVVKVAFSV-UHFFFAOYSA-N
XLogP4.36
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile (CID 18957081) is 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile is COC1CN(C(=O)c2cc(-c3cccc(Cl)c3)c(=O)[nH]c2-c2c(Cl)cccc2C#N)C1.
What is the InChIKey of 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile?
The InChIKey is CZDDDDVVKVAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c1-31-16-11-28(12-16)23(30)18-9-17(13-4-2-6-15(24)8-13)22(29)27-21(18)20-14(10-26)5-3-7-19(20)25/h2-9,16H,11-12H2,1H3,(H,27,29).
What are the key properties of 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile?
3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile has a molecular weight of 454.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile is sourced from PubChem (CID 18957081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).