methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate

C21H24FNO3 — CID 72792767

IUPACmethyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-23(2)12-4-11-21(17-6-8-18(22)9-7-17)19-10-5-15(20(24)25-3)13-16(19)14-26-21/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyXGZYQVJFZBQTBE-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.73
Rot. Bonds6

About methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate

methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate (PubChem CID 72792767) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
PubChem CID72792767
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Namemethyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-23(2)12-4-11-21(17-6-8-18(22)9-7-17)19-10-5-15(20(24)25-3)13-16(19)14-26-21/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyXGZYQVJFZBQTBE-UHFFFAOYSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarboxamide
CID 10193515
Citalopram Carboxaldehyde
CID 9883857
5-[1-fluoro-2-[4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 49804185
2-fluoro-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
CID 53354783
5-Dimethylaminobutyryl citalopram
CID 56643874
5,5'-(Piperazine-1,4-diyldiethane-2,1-diyl)bis(4-methyl-2-benzofuran-1(3H)-one)
CID 56970630
Cpd8l [PMID: 40040241]
CID 175498900
(1-Methylpiperidin-4-yl) 3,4-dimethylbenzoate
CID 12403536
1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-Isobenzofurancarboxylic acid
CID 9928044
1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile
CID 11484526
3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one
CID 14862612
Bis[6-(diethylamino)hexyl] 9-oxofluorene-2,7-dicarboxylate
CID 21553576

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate (CID 72792767) is methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The InChIKey is XGZYQVJFZBQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-23(2)12-4-11-21(17-6-8-18(22)9-7-17)19-10-5-15(20(24)25-3)13-16(19)14-26-21/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 72792767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).