3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile

C18H17Cl2NO2 — CID 19857944

IUPAC3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
SMILESCCCC(O)c1ccc(C#N)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO2/c1-2-3-17(22)15-7-4-12(10-21)8-18(15)23-11-13-5-6-14(19)9-16(13)20/h4-9,17,22H,2-3,11H2,1H3
InChIKeyMVCRFGLZJQHHKL-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.28
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile

3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile (PubChem CID 19857944) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
PubChem CID19857944
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
SMILESCCCC(O)c1ccc(C#N)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO2/c1-2-3-17(22)15-7-4-12(10-21)8-18(15)23-11-13-5-6-14(19)9-16(13)20/h4-9,17,22H,2-3,11H2,1H3
InChIKeyMVCRFGLZJQHHKL-UHFFFAOYSA-N
XLogP5.28
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 19857946
3-chloro-4-[[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668674
3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668673
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
(1S)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanol
CID 78944605
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
(1R)-1-[2-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]ethanol
CID 82002286
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile?
The IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile (CID 19857944) is 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile is CCCC(O)c1ccc(C#N)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile?
The InChIKey is MVCRFGLZJQHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-2-3-17(22)15-7-4-12(10-21)8-18(15)23-11-13-5-6-14(19)9-16(13)20/h4-9,17,22H,2-3,11H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile?
3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile has a molecular weight of 350.25 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile is sourced from PubChem (CID 19857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).