3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C21H22Cl2N2O3 — CID 58452378

IUPAC3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCC(C)COc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-12(2)11-28-19-7-3-13(9-17(19)23)15(10-14-4-8-20(26)24-14)18-6-5-16(22)21(27)25-18/h3,5-7,9-10,12,14H,4,8,11H2,1-2H3,(H,24,26)(H,25,27)/b15-10+/t14-/m1/s1
InChIKeyBLLZHFDIJJAGLA-MFYHJKBNSA-N
MW421.32 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452378) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452378
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCC(C)COc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-12(2)11-28-19-7-3-13(9-17(19)23)15(10-14-4-8-20(26)24-14)18-6-5-16(22)21(27)25-18/h3,5-7,9-10,12,14H,4,8,11H2,1-2H3,(H,24,26)(H,25,27)/b15-10+/t14-/m1/s1
InChIKeyBLLZHFDIJJAGLA-MFYHJKBNSA-N
XLogP4.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452440
3-chloro-6-[(E)-1-(3-chloro-4-propan-2-yloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452824
3-chloro-6-[(Z)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452373
3-chloro-6-[(E)-1-[4-(2-methylpropyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452301
6-[1-(3-chloro-4-propoxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67399572
3-chloro-6-[(E)-1-naphthalen-2-yl-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452352
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-chloro-1H-pyridin-2-one
CID 58452370
6-[(E)-1-(3-chloro-4-cyclopentyloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 58452857
6-[1-(3-chloro-4-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400809
3-[1-(5-chloro-6-oxo-1H-pyridin-2-yl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]benzamide
CID 67400878
3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 67399416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452378) is 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CC(C)COc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is BLLZHFDIJJAGLA-MFYHJKBNSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-12(2)11-28-19-7-3-13(9-17(19)23)15(10-14-4-8-20(26)24-14)18-6-5-16(22)21(27)25-18/h3,5-7,9-10,12,14H,4,8,11H2,1-2H3,(H,24,26)(H,25,27)/b15-10+/t14-/m1/s1.
What are the key properties of 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 421.32 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).