3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one

C24H23NO2 — CID 54456688

IUPAC3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(c3ccccc3CN(C)C)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23NO2/c1-17-12-14-19(15-13-17)24(21-10-6-4-8-18(21)16-25(2)3)22-11-7-5-9-20(22)23(26)27-24/h4-15H,16H2,1-3H3
InChIKeyWYRMEDIWUOVLNZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.52
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one

3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one (PubChem CID 54456688) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
PubChem CID54456688
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(c3ccccc3CN(C)C)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23NO2/c1-17-12-14-19(15-13-17)24(21-10-6-4-8-18(21)16-25(2)3)22-11-7-5-9-20(22)23(26)27-24/h4-15H,16H2,1-3H3
InChIKeyWYRMEDIWUOVLNZ-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10266406
3-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 141736874
3-[3-(4-benzylpiperazin-1-yl)propyl]-3H-2-benzofuran-1-one
CID 141736896
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one
CID 5389515
1''-(4-Fluorobenzyl)spiro[[2]benzofuran-1,4''-piperidin]-3-one
CID 44574528
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 72792767
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
Spiro(isobenzofuran-1(3H),2'-pyrrolidin)-3-one, 1'-methyl-
CID 168974
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-4-(3-oxo-1-phenyl-1,3-dihydroisobenzofuran-1-yl)benzamide [160]
CID 87366232
Benzhydrol, alpha-(2-(dimethylamino)-1-methylethyl)-, benzoate
CID 199367
1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile
CID 11484526
Isoindolinone scaffold, 21
CID 16090388

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one (CID 54456688) is 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one is Cc1ccc(C2(c3ccccc3CN(C)C)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one?
The InChIKey is WYRMEDIWUOVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-17-12-14-19(15-13-17)24(21-10-6-4-8-18(21)16-25(2)3)22-11-7-5-9-20(22)23(26)27-24/h4-15H,16H2,1-3H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one?
3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one has a molecular weight of 357.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 54456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).