3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile

C16H12Cl3NO2 — CID 19618012

IUPAC3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO2/c1-2-21-15-6-10(8-20)5-14(19)16(15)22-9-11-3-4-12(17)7-13(11)18/h3-7H,2,9H2,1H3
InChIKeyBVHZTEVFDPDFEA-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.50
Rot. Bonds5

About 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile

3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile (PubChem CID 19618012) has the molecular formula C16H12Cl3NO2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
PubChem CID19618012
Molecular FormulaC16H12Cl3NO2
Molecular Weight356.64 g/mol
Exact Mass354.99
IUPAC Name3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO2/c1-2-21-15-6-10(8-20)5-14(19)16(15)22-9-11-3-4-12(17)7-13(11)18/h3-7H,2,9H2,1H3
InChIKeyBVHZTEVFDPDFEA-UHFFFAOYSA-N
XLogP5.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
CID 19857944
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126123231

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile (CID 19618012) is 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
The InChIKey is BVHZTEVFDPDFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO2/c1-2-21-15-6-10(8-20)5-14(19)16(15)22-9-11-3-4-12(17)7-13(11)18/h3-7H,2,9H2,1H3.
What are the key properties of 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile?
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile has a molecular weight of 356.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 19618012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).