3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one

C23H17F2NO3 — CID 162410829

IUPAC3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
SMILESCOc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C23H17F2NO3/c1-29-17-13-11-16(12-14-17)22(19-10-6-5-9-18(19)21(28)26-22)23(24,25)20(27)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28)
InChIKeyRJPTYQXZAYUXGN-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.20
Rot. Bonds5

About 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one

3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one (PubChem CID 162410829) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
PubChem CID162410829
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
SMILESCOc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C23H17F2NO3/c1-29-17-13-11-16(12-14-17)22(19-10-6-5-9-18(19)21(28)26-22)23(24,25)20(27)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28)
InChIKeyRJPTYQXZAYUXGN-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[(4-methoxyphenyl)(phenyl)methyl]benzamide
CID 2942022
3-(4-Methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16034717
2-[2-(4-Methoxybenzoyl)benzyl]-1h-isoindole-1,3(2h)-dione
CID 270772
N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24968454
4-(4-Methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 122362741
Isoindolinone scaffold, 48
CID 16090449
4-fluoro-N-[(4-methoxyphenyl)(phenyl)methyl]benzamide
CID 2953302
N-Benzyl-3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022466
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-(4-methoxy-phenyl)-propionamide
CID 9949152
N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774423
N-[1,4-dioxo-3-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methoxybenzamide
CID 56643001
5-Methoxy-3,3-dimethylisoindolin-1-one
CID 10583876

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one?
The IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one (CID 162410829) is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one?
The canonical SMILES for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one is COc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one?
The InChIKey is RJPTYQXZAYUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-29-17-13-11-16(12-14-17)22(19-10-6-5-9-18(19)21(28)26-22)23(24,25)20(27)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28).
What are the key properties of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one?
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one has a molecular weight of 393.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).