2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

C21H18ClNO2 — CID 20992748

IUPAC2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1cc(OCCOc2ccc3ccccc3c2C#N)cc(C)c1Cl
InChIInChI=1S/C21H18ClNO2/c1-14-11-17(12-15(2)21(14)22)24-9-10-25-20-8-7-16-5-3-4-6-18(16)19(20)13-23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMMXPXJFENLZTGJ-UHFFFAOYSA-N
MW351.83 g/mol
LogP5.44
Rot. Bonds5

About 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (PubChem CID 20992748) has the molecular formula C21H18ClNO2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
PubChem CID20992748
Molecular FormulaC21H18ClNO2
Molecular Weight351.83 g/mol
Exact Mass351.10
IUPAC Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1cc(OCCOc2ccc3ccccc3c2C#N)cc(C)c1Cl
InChIInChI=1S/C21H18ClNO2/c1-14-11-17(12-15(2)21(14)22)24-9-10-25-20-8-7-16-5-3-4-6-18(16)19(20)13-23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMMXPXJFENLZTGJ-UHFFFAOYSA-N
XLogP5.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.83
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile 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

2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22685831
2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22681976
2-[2-(2-methoxyphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20994075
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
2-chloro-5-[2-(2-methoxyphenoxy)ethoxy]-1,3-dimethylbenzene
CID 2284147
2,6-dichloro-4-(2-naphthalen-2-yloxyethoxy)benzonitrile
CID 19004507
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39438979
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20984235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (CID 20992748) is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is Cc1cc(OCCOc2ccc3ccccc3c2C#N)cc(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The InChIKey is MMXPXJFENLZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2/c1-14-11-17(12-15(2)21(14)22)24-9-10-25-20-8-7-16-5-3-4-6-18(16)19(20)13-23/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile has a molecular weight of 351.83 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 20992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).