3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid

C27H27F2NO5 — CID 46914753

IUPAC3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H25F2NO.C2H2O4/c1-28(2)15-5-14-25(19-10-12-20(26)13-11-19)24-9-4-8-22(23(24)17-29-25)18-6-3-7-21(27)16-18;3-1(4)2(5)6/h3-4,6-13,16H,5,14-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTWZGNXQRSLOJQQ-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.90
Rot. Bonds6

About 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid

3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 46914753) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID46914753
Molecular FormulaC27H27F2NO5
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H25F2NO.C2H2O4/c1-28(2)15-5-14-25(19-10-12-20(26)13-11-19)24-9-4-8-22(23(24)17-29-25)18-6-3-7-21(27)16-18;3-1(4)2(5)6/h3-4,6-13,16H,5,14-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTWZGNXQRSLOJQQ-UHFFFAOYSA-N
XLogP4.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid 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

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 45257357
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 122186374
3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 46781134
3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 122186490
3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
CID 132777437
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid (CID 46914753) is 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid is CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is TWZGNXQRSLOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO.C2H2O4/c1-28(2)15-5-14-25(19-10-12-20(26)13-11-19)24-9-4-8-22(23(24)17-29-25)18-6-3-7-21(27)16-18;3-1(4)2(5)6/h3-4,6-13,16H,5,14-15,17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid?
3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 483.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 46914753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).