4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile

C21H24ClNO4 — CID 20988824

IUPAC4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
SMILESCOc1ccc(OCCOc2c(Cl)cc(C#N)cc2OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)16-12-15(24-4)6-7-18(16)26-8-9-27-20-17(22)10-14(13-23)11-19(20)25-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyRVZHIGNBDMWPGW-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.98
Rot. Bonds7

About 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile

4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile (PubChem CID 20988824) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
PubChem CID20988824
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
SMILESCOc1ccc(OCCOc2c(Cl)cc(C#N)cc2OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)16-12-15(24-4)6-7-18(16)26-8-9-27-20-17(22)10-14(13-23)11-19(20)25-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyRVZHIGNBDMWPGW-UHFFFAOYSA-N
XLogP4.98
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
CID 20994282
3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20985188
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
[4-[2-(2-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methanamine
CID 22687256

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile?
The IUPAC name of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile (CID 20988824) is 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile?
The canonical SMILES for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile is COc1ccc(OCCOc2c(Cl)cc(C#N)cc2OC)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile?
The InChIKey is RVZHIGNBDMWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-21(2,3)16-12-15(24-4)6-7-18(16)26-8-9-27-20-17(22)10-14(13-23)11-19(20)25-5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile?
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile has a molecular weight of 389.88 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile is sourced from PubChem (CID 20988824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).