3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile

C20H22ClNO3 — CID 22686695

IUPAC3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1ccc(C(C)C)cc1
InChIInChI=1S/C20H22ClNO3/c1-4-23-19-12-15(13-22)11-18(21)20(19)25-10-9-24-17-7-5-16(6-8-17)14(2)3/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyJPKKWXUYHCHDEQ-UHFFFAOYSA-N
MW359.85 g/mol
LogP5.19
Rot. Bonds8

About 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile

3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile (PubChem CID 22686695) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
PubChem CID22686695
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1ccc(C(C)C)cc1
InChIInChI=1S/C20H22ClNO3/c1-4-23-19-12-15(13-22)11-18(21)20(19)25-10-9-24-17-7-5-16(6-8-17)14(2)3/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyJPKKWXUYHCHDEQ-UHFFFAOYSA-N
XLogP5.19
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
CID 154751151
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 26985046
(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 6309597
3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
CID 20994282
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile (CID 22686695) is 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile is CCOc1cc(C#N)cc(Cl)c1OCCOc1ccc(C(C)C)cc1.
What is the InChIKey of 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The InChIKey is JPKKWXUYHCHDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-4-23-19-12-15(13-22)11-18(21)20(19)25-10-9-24-17-7-5-16(6-8-17)14(2)3/h5-8,11-12,14H,4,9-10H2,1-3H3.
What are the key properties of 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile?
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile has a molecular weight of 359.85 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22686695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).