carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C22H25FN2O7 — CID 175400257

IUPACcarbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)O.O=C(O)O
InChIInChI=1S/C20H21FN2O.2CH2O3/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;2*2-1(3)4/h4-9,12H,3,10-11,14H2,1-2H3;2*(H2,2,3,4)/t20-;;/m0../s1
InChIKeyAYNYDGFUQUXPNV-FJSYBICCSA-N
MW448.45 g/mol
LogP4.26
Rot. Bonds5

About carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 175400257) has the molecular formula C22H25FN2O7 and a molecular weight of 448.45 g/mol. Its IUPAC name is carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Namecarbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID175400257
Molecular FormulaC22H25FN2O7
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Namecarbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)O.O=C(O)O
InChIInChI=1S/C20H21FN2O.2CH2O3/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;2*2-1(3)4/h4-9,12H,3,10-11,14H2,1-2H3;2*(H2,2,3,4)/t20-;;/m0../s1
InChIKeyAYNYDGFUQUXPNV-FJSYBICCSA-N
XLogP4.26
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 175400257) is carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is AYNYDGFUQUXPNV-FJSYBICCSA-N. The full InChI is InChI=1S/C20H21FN2O.2CH2O3/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;2*2-1(3)4/h4-9,12H,3,10-11,14H2,1-2H3;2*(H2,2,3,4)/t20-;;/m0../s1.
What are the key properties of carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 448.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 175400257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).