1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

C21H22ClF2NO4 — CID 69081846

IUPAC1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H22ClF2NO4/c1-12-9-15(19-17(27-2)5-4-6-18(19)28-3)25(20(12)26)11-13-7-8-16(14(22)10-13)29-21(23)24/h4-8,10,12,15,21H,9,11H2,1-3H3
InChIKeyGFQGXIOHOSSFLL-UHFFFAOYSA-N
MW425.86 g/mol
LogP5.07
Rot. Bonds7

About 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 69081846) has the molecular formula C21H22ClF2NO4 and a molecular weight of 425.86 g/mol. Its IUPAC name is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID69081846
Molecular FormulaC21H22ClF2NO4
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H22ClF2NO4/c1-12-9-15(19-17(27-2)5-4-6-18(19)28-3)25(20(12)26)11-13-7-8-16(14(22)10-13)29-21(23)24/h4-8,10,12,15,21H,9,11H2,1-3H3
InChIKeyGFQGXIOHOSSFLL-UHFFFAOYSA-N
XLogP5.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16746348
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CID 69080186
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CID 69080188
CID 69080188
CID 69080268
CID 69080268
CID 69081640
CID 69081640
CID 69082001
CID 69082001
CID 69082236
CID 69082236
CID 69082645
CID 69082645
CID 69082678
CID 69082678
CID 69083435
CID 69083435
CID 69084016
CID 69084016
CID 69084345
CID 69084345

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (CID 69081846) is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is GFQGXIOHOSSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO4/c1-12-9-15(19-17(27-2)5-4-6-18(19)28-3)25(20(12)26)11-13-7-8-16(14(22)10-13)29-21(23)24/h4-8,10,12,15,21H,9,11H2,1-3H3.
What are the key properties of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 425.86 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 69081846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).