2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C16H16F2N2O4 — CID 51086293

IUPAC2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)N2CCCC2)ccc1OC(F)F
InChIInChI=1S/C16H16F2N2O4/c1-23-13-8-10(4-5-12(13)24-16(17)18)14(21)11(9-19)15(22)20-6-2-3-7-20/h4-5,8,11,16H,2-3,6-7H2,1H3
InChIKeyDCHJYNLQIIXBAL-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.24
Rot. Bonds6

About 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 51086293) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID51086293
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)N2CCCC2)ccc1OC(F)F
InChIInChI=1S/C16H16F2N2O4/c1-23-13-8-10(4-5-12(13)24-16(17)18)14(21)11(9-19)15(22)20-6-2-3-7-20/h4-5,8,11,16H,2-3,6-7H2,1H3
InChIKeyDCHJYNLQIIXBAL-UHFFFAOYSA-N
XLogP2.24
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
CID 98548920
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
[4-(difluoromethoxy)-3-methoxyphenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493318
4-(difluoromethoxy)-3-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 55349529
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one
CID 76854431
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6212815
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 51086293) is 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is COc1cc(C(=O)C(C#N)C(=O)N2CCCC2)ccc1OC(F)F.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is DCHJYNLQIIXBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c1-23-13-8-10(4-5-12(13)24-16(17)18)14(21)11(9-19)15(22)20-6-2-3-7-20/h4-5,8,11,16H,2-3,6-7H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 338.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 51086293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).