4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile

C20H12Cl2F2N2O — CID 142452779

IUPAC4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile
SMILESCCn1c(-c2c(F)cc(C#N)cc2F)c(-c2ccccc2Cl)cc(Cl)c1=O
InChIInChI=1S/C20H12Cl2F2N2O/c1-2-26-19(18-16(23)7-11(10-25)8-17(18)24)13(9-15(22)20(26)27)12-5-3-4-6-14(12)21/h3-9H,2H2,1H3
InChIKeyUPFKQWOBVOGNQW-UHFFFAOYSA-N
MW405.23 g/mol
LogP5.66
Rot. Bonds3

About 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile

4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile (PubChem CID 142452779) has the molecular formula C20H12Cl2F2N2O and a molecular weight of 405.23 g/mol. Its IUPAC name is 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile
PubChem CID142452779
Molecular FormulaC20H12Cl2F2N2O
Molecular Weight405.23 g/mol
Exact Mass404.03
IUPAC Name4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile
SMILESCCn1c(-c2c(F)cc(C#N)cc2F)c(-c2ccccc2Cl)cc(Cl)c1=O
InChIInChI=1S/C20H12Cl2F2N2O/c1-2-26-19(18-16(23)7-11(10-25)8-17(18)24)13(9-15(22)20(26)27)12-5-3-4-6-14(12)21/h3-9H,2H2,1H3
InChIKeyUPFKQWOBVOGNQW-UHFFFAOYSA-N
XLogP5.66
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.23
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile (CID 142452779) is 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile is CCn1c(-c2c(F)cc(C#N)cc2F)c(-c2ccccc2Cl)cc(Cl)c1=O.
What is the InChIKey of 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile?
The InChIKey is UPFKQWOBVOGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N2O/c1-2-26-19(18-16(23)7-11(10-25)8-17(18)24)13(9-15(22)20(26)27)12-5-3-4-6-14(12)21/h3-9H,2H2,1H3.
What are the key properties of 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile?
4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile has a molecular weight of 405.23 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 142452779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).