3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile

C22H16Cl2FNO3 — CID 58327091

IUPAC3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(OC[C@H](O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H16Cl2FNO3/c23-18-7-1-15(9-19(18)24)12-28-17-5-3-16(4-6-17)21(27)13-29-22-10-14(11-26)2-8-20(22)25/h1-10,21,27H,12-13H2/t21-/m0/s1
InChIKeyWUQBOLHUTUTBDT-NRFANRHFSA-N
MW432.28 g/mol
LogP5.70
Rot. Bonds7

About 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile

3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile (PubChem CID 58327091) has the molecular formula C22H16Cl2FNO3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
PubChem CID58327091
Molecular FormulaC22H16Cl2FNO3
Molecular Weight432.28 g/mol
Exact Mass431.05
IUPAC Name3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(OC[C@H](O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H16Cl2FNO3/c23-18-7-1-15(9-19(18)24)12-28-17-5-3-16(4-6-17)21(27)13-29-22-10-14(11-26)2-8-20(22)25/h1-10,21,27H,12-13H2/t21-/m0/s1
InChIKeyWUQBOLHUTUTBDT-NRFANRHFSA-N
XLogP5.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
CID 90744700
2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 107882405
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
(1S)-1-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 103037850
3-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 123785109
3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
CID 154751151
2-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102794503
4-[2-(2,6-dichlorophenoxy)-1-hydroxyethyl]benzonitrile
CID 109414040
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile (CID 58327091) is 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile is N#Cc1ccc(F)c(OC[C@H](O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The InChIKey is WUQBOLHUTUTBDT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16Cl2FNO3/c23-18-7-1-15(9-19(18)24)12-28-17-5-3-16(4-6-17)21(27)13-29-22-10-14(11-26)2-8-20(22)25/h1-10,21,27H,12-13H2/t21-/m0/s1.
What are the key properties of 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile has a molecular weight of 432.28 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile is sourced from PubChem (CID 58327091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).