3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile

C30H26ClFN2O3 — CID 163212059

IUPAC3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIInChI=1S/C30H26ClFN2O3/c31-30-24(7-4-9-27(30)26-8-1-2-10-28(26)32)20-36-25-12-11-23(18-34-13-14-35)29(16-25)37-19-22-6-3-5-21(15-22)17-33/h1-12,15-16,34-35H,13-14,18-20H2
InChIKeyMWHIDSZICJNFIK-UHFFFAOYSA-N
MW517.00 g/mol
LogP6.26
Rot. Bonds11

About 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile

3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 163212059) has the molecular formula C30H26ClFN2O3 and a molecular weight of 517.00 g/mol. Its IUPAC name is 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
PubChem CID163212059
Molecular FormulaC30H26ClFN2O3
Molecular Weight517.00 g/mol
Exact Mass516.16
IUPAC Name3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIInChI=1S/C30H26ClFN2O3/c31-30-24(7-4-9-27(30)26-8-1-2-10-28(26)32)20-36-25-12-11-23(18-34-13-14-35)29(16-25)37-19-22-6-3-5-21(15-22)17-33/h1-12,15-16,34-35H,13-14,18-20H2
InChIKeyMWHIDSZICJNFIK-UHFFFAOYSA-N
XLogP6.26
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride
CID 175413565
3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
CID 175413603
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134240528
5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175413639
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
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
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882575
5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 169227104
5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 134231725
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 134230989

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile (CID 163212059) is 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1.
What is the InChIKey of 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is MWHIDSZICJNFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN2O3/c31-30-24(7-4-9-27(30)26-8-1-2-10-28(26)32)20-36-25-12-11-23(18-34-13-14-35)29(16-25)37-19-22-6-3-5-21(15-22)17-33/h1-12,15-16,34-35H,13-14,18-20H2.
What are the key properties of 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile?
3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 517.00 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 163212059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).