3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile

C16H12Cl2FNO2 — CID 22682990

IUPAC3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C16H12Cl2FNO2/c1-2-21-15-7-10(8-20)6-13(18)16(15)22-9-11-12(17)4-3-5-14(11)19/h3-7H,2,9H2,1H3
InChIKeyMYTZXMTZWUVBGO-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.98
Rot. Bonds5

About 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile

3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile (PubChem CID 22682990) has the molecular formula C16H12Cl2FNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
PubChem CID22682990
Molecular FormulaC16H12Cl2FNO2
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C16H12Cl2FNO2/c1-2-21-15-7-10(8-20)6-13(18)16(15)22-9-11-12(17)4-3-5-14(11)19/h3-7H,2,9H2,1H3
InChIKeyMYTZXMTZWUVBGO-UHFFFAOYSA-N
XLogP4.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
3-[(2-chloro-6-fluorophenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 112813104
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 38551566
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile (CID 22682990) is 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Cl)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile?
The InChIKey is MYTZXMTZWUVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO2/c1-2-21-15-7-10(8-20)6-13(18)16(15)22-9-11-12(17)4-3-5-14(11)19/h3-7H,2,9H2,1H3.
What are the key properties of 3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile?
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile has a molecular weight of 340.18 g/mol, XLogP of 4.98, 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-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 22682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).