3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile

C33H31N3O3 — CID 139537149

IUPAC3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2ccc(C3=NCCN3CCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C33H31N3O3/c1-24-28(11-6-12-30(24)27-9-3-2-4-10-27)23-38-29-13-14-31(33-35-15-16-36(33)17-18-37)32(20-29)39-22-26-8-5-7-25(19-26)21-34/h2-14,19-20,37H,15-18,22-23H2,1H3
InChIKeyFZDBQCDDFYWPGV-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.75
Rot. Bonds10

About 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile

3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile (PubChem CID 139537149) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile
PubChem CID139537149
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2ccc(C3=NCCN3CCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C33H31N3O3/c1-24-28(11-6-12-30(24)27-9-3-2-4-10-27)23-38-29-13-14-31(33-35-15-16-36(33)17-18-37)32(20-29)39-22-26-8-5-7-25(19-26)21-34/h2-14,19-20,37H,15-18,22-23H2,1H3
InChIKeyFZDBQCDDFYWPGV-UHFFFAOYSA-N
XLogP5.75
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile 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

3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride
CID 139537229
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
CID 166544478
(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 118434871
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434958
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
CID 118434950
(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 118434995
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid
CID 123713637
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
CID 167572400

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile (CID 139537149) is 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile is Cc1c(COc2ccc(C3=NCCN3CCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile?
The InChIKey is FZDBQCDDFYWPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-24-28(11-6-12-30(24)27-9-3-2-4-10-27)23-38-29-13-14-31(33-35-15-16-36(33)17-18-37)32(20-29)39-22-26-8-5-7-25(19-26)21-34/h2-14,19-20,37H,15-18,22-23H2,1H3.
What are the key properties of 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile?
3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile has a molecular weight of 517.63 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 139537149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).