3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile

C18H15ClN2O3 — CID 154751151

IUPAC3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-23-17-8-13(10-21)7-15(19)18(17)24-11-16(22)14-5-3-12(9-20)4-6-14/h3-8,16,22H,2,11H2,1H3
InChIKeyBKILULIGHFBKHG-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.59
Rot. Bonds6

About 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile

3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile (PubChem CID 154751151) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
PubChem CID154751151
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-23-17-8-13(10-21)7-15(19)18(17)24-11-16(22)14-5-3-12(9-20)4-6-14/h3-8,16,22H,2,11H2,1H3
InChIKeyBKILULIGHFBKHG-UHFFFAOYSA-N
XLogP3.59
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile 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-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
4-[2-(2,6-dichlorophenoxy)-1-hydroxyethyl]benzonitrile
CID 109414040
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
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-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile (CID 154751151) is 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Cl)c1OCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile?
The InChIKey is BKILULIGHFBKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-2-23-17-8-13(10-21)7-15(19)18(17)24-11-16(22)14-5-3-12(9-20)4-6-14/h3-8,16,22H,2,11H2,1H3.
What are the key properties of 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile?
3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile has a molecular weight of 342.78 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 154751151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).