4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile

C18H18ClNO3 — CID 20990229

IUPAC4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClNO3/c1-3-21-18-11-14(12-20)4-7-17(18)23-9-8-22-15-5-6-16(19)13(2)10-15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyLMBWHKYZOBOYTJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.38
Rot. Bonds7

About 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile

4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile (PubChem CID 20990229) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
PubChem CID20990229
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClNO3/c1-3-21-18-11-14(12-20)4-7-17(18)23-9-8-22-15-5-6-16(19)13(2)10-15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyLMBWHKYZOBOYTJ-UHFFFAOYSA-N
XLogP4.38
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.38
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

4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
CID 102616079

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile (CID 20990229) is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The InChIKey is LMBWHKYZOBOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-21-18-11-14(12-20)4-7-17(18)23-9-8-22-15-5-6-16(19)13(2)10-15/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile?
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile has a molecular weight of 331.80 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 20990229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).