4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

C30H28N4O3 — CID 44564965

IUPAC4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc(CN(C)C)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C30H28N4O3/c1-33(2)18-21-12-23-15-28(37-29(23)26(13-21)22-6-5-7-25(14-22)36-4)30(35,27-17-32-19-34(27)3)24-10-8-20(16-31)9-11-24/h5-15,17,19,35H,18H2,1-4H3
InChIKeyVTTUTHTUYFRALO-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.06
Rot. Bonds7

About 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 44564965) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID44564965
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc(CN(C)C)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C30H28N4O3/c1-33(2)18-21-12-23-15-28(37-29(23)26(13-21)22-6-5-7-25(14-22)36-4)30(35,27-17-32-19-34(27)3)24-10-8-20(16-31)9-11-24/h5-15,17,19,35H,18H2,1-4H3
InChIKeyVTTUTHTUYFRALO-UHFFFAOYSA-N
XLogP5.06
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile
CID 10226671
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
CID 155928858
(4-bromophenyl)-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methanol
CID 44564620
4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 10393210
2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile
CID 102151143
4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile
CID 142817804
4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 11374441
[4-(3-chlorophenyl)-2-methoxyquinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
CID 22048468
(6-chloro-5-ethyl-3-pyridinyl)-[2-methoxy-4-[3-tri(propan-2-yl)silyloxyphenyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 174141469
4-[(2S)-2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 6451154
4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile
CID 118005462
(4-chloro-2-methoxy-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118014397

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 44564965) is 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is COc1cccc(-c2cc(CN(C)C)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1.
What is the InChIKey of 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is VTTUTHTUYFRALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-33(2)18-21-12-23-15-28(37-29(23)26(13-21)22-6-5-7-25(14-22)36-4)30(35,27-17-32-19-34(27)3)24-10-8-20(16-31)9-11-24/h5-15,17,19,35H,18H2,1-4H3.
What are the key properties of 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 492.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 44564965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).