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

C18H16Cl3NO — CID 19857946

IUPAC3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
SMILESCCCC(Cl)c1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO/c1-2-3-16(20)15-8-12(10-22)4-7-18(15)23-11-13-5-6-14(19)9-17(13)21/h4-9,16H,2-3,11H2,1H3
InChIKeyNCXRXJPCBFWPOV-UHFFFAOYSA-N
MW368.69 g/mol
LogP6.52
Rot. Bonds6

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

3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile (PubChem CID 19857946) has the molecular formula C18H16Cl3NO and a molecular weight of 368.69 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
PubChem CID19857946
Molecular FormulaC18H16Cl3NO
Molecular Weight368.69 g/mol
Exact Mass367.03
IUPAC Name3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
SMILESCCCC(Cl)c1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO/c1-2-3-16(20)15-8-12(10-22)4-7-18(15)23-11-13-5-6-14(19)9-17(13)21/h4-9,16H,2-3,11H2,1H3
InChIKeyNCXRXJPCBFWPOV-UHFFFAOYSA-N
XLogP6.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]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-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
CID 19857944
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
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
(1S)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanol
CID 78944605
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile?
The IUPAC name of 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile (CID 19857946) is 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile is CCCC(Cl)c1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile?
The InChIKey is NCXRXJPCBFWPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO/c1-2-3-16(20)15-8-12(10-22)4-7-18(15)23-11-13-5-6-14(19)9-17(13)21/h4-9,16H,2-3,11H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile?
3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile has a molecular weight of 368.69 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 19857946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).