3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile

C19H20BrNO3 — CID 20988977

IUPAC3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C19H20BrNO3/c1-4-22-18-11-15(12-21)10-16(20)19(18)24-8-7-23-17-9-13(2)5-6-14(17)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyODGKXZLDRVVKTE-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.79
Rot. Bonds7

About 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile

3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile (PubChem CID 20988977) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
PubChem CID20988977
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C19H20BrNO3/c1-4-22-18-11-15(12-21)10-16(20)19(18)24-8-7-23-17-9-13(2)5-6-14(17)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyODGKXZLDRVVKTE-UHFFFAOYSA-N
XLogP4.79
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.79
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

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
CID 26943667
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 112822089
1-bromo-2-ethoxy-4-methylbenzene
CID 58741892
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile (CID 20988977) is 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Br)c1OCCOc1cc(C)ccc1C.
What is the InChIKey of 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile?
The InChIKey is ODGKXZLDRVVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-4-22-18-11-15(12-21)10-16(20)19(18)24-8-7-23-17-9-13(2)5-6-14(17)3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile?
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile has a molecular weight of 390.28 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 20988977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).